76-45-9 (Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）,Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, (3b,4a,6a,7a,15a,16b)- (9CI))

快速询单

结构式：

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）MOL文件

CAS号：

76-45-9

中文名称：

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）

英文名称：

Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, (3b,4a,6a,7a,15a,16b)- (9CI)

分子式：

C₂₇H₄₃NO₉

分子量：

525.631629228592

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）(76-45-9)名称与标识符

名称

英文别名：

Cevane-3,4,6,7,14,15,16,20-octol,4,9-epoxy-, (3b,4a,6a,7a,15a,16b)- (9CI);4,9-epoxy-(5β)-cevane-3β,4β,6α,7α,14,15α,16β,20-octaol;PROTOVERINE;(3alpha,4beta,5xi,6beta,7beta,8xi,10alpha,12xi,13xi,14beta,15beta,16alpha,17xi,20beta,22beta,25alpha)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol;6-alpha-Hydroxygermine;BRN 0099696;Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, (3beta,4alpha,,6alpha,7alpha,15alpha,16beta)-;Cevane-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha,16-beta,20-octol, 4,9-epoxy-;6alpha-Hydroxygermine;4-21-00-06841 (Beilstein Handbook Reference);76-45-9;C10817;SCHEMBL3127527;CHEBI:8596;DTXSID5023534;Q27108104;(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol;XP177672;UNII-Q4Z41I047R;Q4Z41I047R;(3beta,4alpha,6alpha,7alpha,15alpha,16beta)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol;Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, (3beta,4alpha,6alpha,7alpha,15alpha,16beta)-;

标识符

InChIKey：

CKJAABZFXLMMCS-MKKPLVDTSA-N

Inchi：

1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1

SMILES：

C[C@@H]1CN2[C@H]([C@](O)(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4([C@@H](C[C@]56O[C@]7([C@H]([C@]5(C)CC[C@@H]7O)[C@@H](O)[C@@H](O)[C@H]64)O)[C@@H]3C2)O)CC1

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）(76-45-9)物化性质

实验特性

LogP : -1.90540
PSA : 174.31000
折射率 : 1.6840 (estimate)
沸点 : 606.98°C (rough estimate)
熔点 : 221°C
闪点 : 383.8°C
比旋光度 : D20 -15.7° (c = 1.1 in pyridine)
密度 : 1.2150 (rough estimate)

计算特性

精确分子量 : 525.294
氢键供体数量 : 8
氢键受体数量 : 10
可旋转化学键数量 : 0
同位素质量 : 525.294
重原子数量 : 37
复杂度 : 1000
同位素原子数量 : 0
确定原子立构中心数量 : 17
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） : -0.415
拓扑分子极性表面积 : 174Å²

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）(76-45-9)安全信息

毒性： LD50 i.v. in mice: 194.0 mg/kg (Krayer); LD50 s.c. in male mice: 520 mg/kg (Tanaka)

Cevane-3,4,6,7,14,15,16,20-八醇，4,9-环氧-，（3b，4a，6a，7a，15a，16b）-（9CI）(76-45-9)相关文献

1. Veratrum alkaloids. Part LVI. Crystal structure and absolute configuration of zygacine acetonide hydriodide acetone solvate
Robert F. Bryan,Roderic J. Restivo,S. Morris Kupchan J. Chem. Soc. Perkin Trans. 2 1973 386
2. Veratrum alkaloids
K. J. Morgan,J. A. Barltrop Q. Rev. Chem. Soc. 1958 12 34
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James McKenna Q. Rev. Chem. Soc. 1953 7 231
4. The copper-promoted reaction of o-halogenodiarylazo-compounds with nucleophiles. Part 3. The copper-promoted reaction of o-bromodiarylazo-compounds with carboxylate ions. A novel method for the preparation of o-hydroxydiarylazo-compounds
Raymond Price,John E. Yates J. Chem. Soc. Perkin Trans. 1 1982 1775
5. Biomarkers of primary dysmenorrhea and herbal formula intervention: an exploratory metabonomics study of blood plasma and urine
Pei Liu,Jinao Duan,Peijuan Wang,Dawei Qian,Jianming Guo,Erxin Shang,Shulan Su,Yuping Tang,Zongxiang Tang Mol. BioSyst. 2013 9 77
6. Titanium complexes supported by imidazo[1,5-a]pyridine-containing pyrrolyl ligand as catalysts for hydroamination and polymerization reactions, and as an antitumor reagent
Jinna Liu,Yuhua Cao,Lei Li,Hao Pei,Yanmei Chen,Jinfa Hu,Yaru Qin,Yahong Li,Wu Li,Wei Liu RSC Adv. 2015 5 10318
7. The effects of chitosan oligosaccharide (GO2KA1) supplementation on glucose control in subjects with prediabetes
Hee Jun Kim,Hyeon Yeong Ahn,Jung Hyun Kwak,Dong Yeob Shin,Young-In Kwon,Chen-Gum Oh,Jong Ho Lee Food Funct. 2014 5 2662
8. A versatile new synthesis of quinolines and related fused pyridines. Part 12. A general synthesis of 2-chloropyridines and 2-pyridones
Otto Meth-Cohn,Keith T. Westwood J. Chem. Soc. Perkin Trans. 1 1984 1173
9. Ketone–hemiacetal tautomerism in erythromycin A in non-aqueous solutions. An NMR spectroscopic study
Jeremy R. Everett,Eric Hunt,John W. Tyler J. Chem. Soc. Perkin Trans. 2 1991 1481
10. Azasteroids. Part II. 8-Aza-19-nortestosterones
J. Bowler,R. Clarkson,P. Doyle J. Chem. Soc. C 1968 2111

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