912-38-9 (9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯,9b,11b-Epoxy-17,21-dihydroxy-16b-methylpregna-1,4-diene-3,20-dione 21-Acetate)

快速询单

结构式：

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯MOL文件

CAS号：

912-38-9

中文名称：

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯

英文名称：

9b,11b-Epoxy-17,21-dihydroxy-16b-methylpregna-1,4-diene-3,20-dione 21-Acetate

分子式：

C₂₄H₃₀O₆

分子量：

414.491407871246

API：

Betamethasone

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯(912-38-9)名称与标识符

名称

中文别名：

9beta,11beta-环氧-17,21-二羟基-16beta-甲基孕甾-1,4-二烯-3,20-二酮 21-醋酸酯;9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯;

英文别名：

9β,11β-Epoxy-17,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-Acetate;9beta,11beta-epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-acetate;Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-epoxy-17-hydroxy-16-methyl-, (9b,11b,16b)-;9b-Pregna-1,4-diene-3,20-dione,9,11b-epoxy-17,21-dihydroxy-16b-methyl-, 21-acetate(6CI,7CI,8CI);(9β,11β,16β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxy-16-methylpregna-1,4-diene-3,20-dione (ACI);9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-16β-methyl-, 21-acetate (6CI, 7CI, 8CI);EINECS 213-012-8;Q4RBW718KS;9.BETA.,11.BETA.-EPOXY-17-HYDROXY-16.ALPHA.-METHYL-3,20-DIOXOPREGNA-1,4-DIEN-21-YL ACETATE;9,11beta-Epoxy-17-hydroxy-16beta-methyl-3,20-dioxo-9beta-pregna-1,4-diene 21-Acetate;17-Hydroxy-16-methyl-3,20-dioxo-9,11-epoxypregna-1,4-dien-21-yl acetate;9b,11b-Epoxy-17,21-dihydroxy-16b-methylpregna-1,4-diene-3,20-dione 21-Acetate;9.BETA.-PREGNA-1,4-DIENE-3,20-DIONE, 9,11.BETA.-EPOXY-17,21-DIHYDROXY-16.BETA.-METHYL-, 21-ACETATE;9?,11?-Epoxy-17,21-dihydroxy-16?-methylpregna-1,4-diene-3,20-dione 21-Acetate;PREGNA-1,4-DIENE-3,20-DIONE, 21-(ACETYLOXY)-9,11-EPOXY-17-HYDROXY-16-METHYL-, (9.BETA.,11.BETA.,16.BETA.)-;912-38-9;9,11beta-Epoxy-17-hydroxy-16beta-methyl-3,20-dioxo-9beta-pregna-1,4-diene-21-yl acetate;AKOS030243017;(+)-(9beta,11beta,16beta)-21-(Acetyloxy)-9,11-epoxy-17-hydroxy-16-methyl-pregna-1,4-diene-3,20-dione; Betamethasone Acetate EP Impurity D;NS00042007;[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate;9-DEFLUORO EPOXY BETAMETHASONE ACETATE;BETAMETHASONE ACETATE IMPURITY D [EP IMPURITY];UNII-Q4RBW718KS;DTXSID10919891;9,11.BETA.-EPOXY-17-HYDROXY-16.BETA.-METHYL-3,20-DIOXO-9.BETA.-PREGNA-1,4-DIENE-21-YL ACETATE;SCHEMBL5708007;Q27286994;

标识符

InChIKey：

MONKXVNQUJNHLQ-LGLNQOIUSA-N

Inchi：

1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h7-8,10,13,17-18,20,28H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,20-,21-,22-,23-,24+/m0/s1

SMILES：

C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H](C)[C@](O)(C(=O)COC(=O)C)[C@]3(C[C@H]3[C@@]21O3)C

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯(912-38-9)物化性质

计算特性

精确分子量 : 414.20423867g/mol
氢键供体数量 : 1
氢键受体数量 : 6
可旋转化学键数量 : 4
同位素质量 : 414.20423867g/mol
重原子数量 : 30
复杂度 : 919
同位素原子数量 : 0
确定原子立构中心数量 : 8
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2
拓扑分子极性表面积 : 93.2Å²

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯(912-38-9)推荐厂家更多厂家(10)

公司名称	手机号/电话	联系人	QQ	询单
上海科骊科生物技术有限公司	18721102763 021-34975789	闻经理	3004028651	询单
江苏永健医药科技有限公司	17701422016	韩经理	3587493084	询单
深圳菲斯生物科技有限公司	18925202235	周美娇	2850179284	询单
湖北扬信医药科技有限公司	18071854684 0714-3999001	程舒畅	2885409691	询单
湖北瑞诺医药科技有限公司	13165688766	汪经理	3008058303	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
深圳振强药物研发有限公司	13670046396 86-755-66853366	颜经理	2851296953	询单
JACS-郑州杰克斯化工产品有限公司	13223061139 0371-86259281	杰克斯JACS	893596907	询单
上海柯维化学技术有限公司	18901607656 021-64609169	白荷	3428632096	询单
深圳纽柯尔化学技术有限公司				询单

9Β,11Β-环氧-16Β-甲基孕甾-1,4-二烯-17Α,20-二醇-3,20-二酮-21-醋酸酯(912-38-9)合成路线

合成路线：1 步

910-99-6

912-38-9

反应条件：

1.1 Solvents: Acetone ; rt → 0 °C
1.2 Reagents: N-Bromosuccinimide ; 0 °C; 2 h, 5 - 10 °C
1.3 Reagents: Sodium carbonate Solvents: Water ; pH 6.5, 5 - 10 °C; 10 °C → 22 °C
1.4 Reagents: Sodium hydroxide Solvents: Water ; 1 h, 18 - 22 °C; 2 h, 20 - 25 °C
1.5 Reagents: Acetic acid ; pH 7, 20 - 25 °C

参考文献：

Method for preparation of Betamethasone and its derivative

, China, , ,

合成路线：1 步

912-38-9

参考文献：

Antiinflammatory 16-B alkylated pregnanes

, United Kingdom, , ,

合成路线：2 步

40242-35-1

64-19-7

912-38-9

反应条件：

1.1 Reagents: Sodium acetate Solvents: Dimethylformamide ; 1 h, rt; rt → 35 °C; 1 h, 35 °C; 35 °C → 62 °C; 2 h, 58 - 62 °C; 62 °C → rt
2.1 Solvents: Acetone ; rt → 0 °C
2.2 Reagents: N-Bromosuccinimide ; 0 °C; 2 h, 5 - 10 °C
2.3 Reagents: Sodium carbonate Solvents: Water ; pH 6.5, 5 - 10 °C; 10 °C → 22 °C
2.4 Reagents: Sodium hydroxide Solvents: Water ; 1 h, 18 - 22 °C; 2 h, 20 - 25 °C
2.5 Reagents: Acetic acid ; pH 7, 20 - 25 °C

参考文献：

Method for preparation of Betamethasone and its derivative

, China, , ,

合成路线：3 步

14135-32-1

912-38-9

反应条件：

1.1 Reagents: Calcium oxide Solvents: Methanol , Tetrahydrofuran
1.2 Reagents: Calcium chloride Solvents: Methanol
1.3 Reagents: Iodine ; 3 h, -5 - 5 °C; 1 h, -5 - 5 °C
2.1 Reagents: Sodium acetate Solvents: Dimethylformamide ; 1 h, rt; rt → 35 °C; 1 h, 35 °C; 35 °C → 62 °C; 2 h, 58 - 62 °C; 62 °C → rt
3.1 Solvents: Acetone ; rt → 0 °C
3.2 Reagents: N-Bromosuccinimide ; 0 °C; 2 h, 5 - 10 °C
3.3 Reagents: Sodium carbonate Solvents: Water ; pH 6.5, 5 - 10 °C; 10 °C → 22 °C
3.4 Reagents: Sodium hydroxide Solvents: Water ; 1 h, 18 - 22 °C; 2 h, 20 - 25 °C
3.5 Reagents: Acetic acid ; pH 7, 20 - 25 °C

参考文献：

Method for preparation of Betamethasone and its derivative

, China, , ,

合成路线：4 步

74-83-9

117048-56-3

912-38-9

反应条件：

1.1 Reagents: Magnesium , Iodine Solvents: Tetrahydrofuran ; 45 - 55 °C; 1 h, 35 - 45 °C
1.2 Solvents: Tetrahydrofuran ; 45 - 55 °C
1.3 Reagents: Hydrogen peroxide , Ammonium chloride Solvents: Water ; 2 h, 15 - 25 °C; -5 - 5 °C
2.1 Reagents: Calcium oxide Solvents: Methanol , Tetrahydrofuran
2.2 Reagents: Calcium chloride Solvents: Methanol
2.3 Reagents: Iodine ; 3 h, -5 - 5 °C; 1 h, -5 - 5 °C
3.1 Reagents: Sodium acetate Solvents: Dimethylformamide ; 1 h, rt; rt → 35 °C; 1 h, 35 °C; 35 °C → 62 °C; 2 h, 58 - 62 °C; 62 °C → rt
4.1 Solvents: Acetone ; rt → 0 °C
4.2 Reagents: N-Bromosuccinimide ; 0 °C; 2 h, 5 - 10 °C
4.3 Reagents: Sodium carbonate Solvents: Water ; pH 6.5, 5 - 10 °C; 10 °C → 22 °C
4.4 Reagents: Sodium hydroxide Solvents: Water ; 1 h, 18 - 22 °C; 2 h, 20 - 25 °C
4.5 Reagents: Acetic acid ; pH 7, 20 - 25 °C

参考文献：

Method for preparation of Betamethasone and its derivative

, China, , ,