1183-12-6 (2-丁烯醛,2-甲基-4-[(1R,3aS,5S,14aS)-3a,4,5,7-四氢-8-羟基-3,3,11,11-四甲基-13-(3-甲基-2-丁烯-1-基)-7,15-二氧代-1,5-亚甲基-1H,3H,11H-呋喃并[3,4-g]吡喃并[3,2-b]黄嘌呤-1-基],(2Z)-,2-Butenal,2-methyl-4-[(1R,3aS,5S,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-,(2Z)-)

CAS号:
1183-12-6
中文名称:
2-丁烯醛,2-甲基-4-[(1R,3aS,5S,14aS)-3a,4,5,7-四氢-8-羟基-3,3,11,11-四甲基-13-(3-甲基-2-丁烯-1-基)-7,15-二氧代-1,5-亚甲基-1H,3H,11H-呋喃并[3,4-g]吡喃并[3,2-b]黄嘌呤-1-基],(2Z)-
英文名称:
2-Butenal,2-methyl-4-[(1R,3aS,5S,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-,(2Z)-
分子式:
C33H36O7
分子量:
544.634750366211

2-丁烯醛,2-甲基-4-[(1R,3aS,5S,14aS)-3a,4,5,7-四氢-8-羟基-3,3,11,11-四甲基-13-(3-甲基-2-丁烯-1-基)-7,15-二氧代-1,5-亚甲基-1H,3H,11H-呋喃并[3,4-g]吡喃并[3,2-b]黄嘌呤-1-基],(2Z)-(1183-12-6)名称与标识符

名称

英文别名:
2-Butenal,2-methyl-4-[(1R,3aS,5S,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-,(2Z)-;2-Butenal, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1R-[1alpha,1(Z),3abeta,5alp;(-)-4-[8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-but-2-enyl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methano-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-cis-crotonaldehydedichloride;2-Butenal, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1R-[1alpha,1(Z),3abeta,5alpha,14aS*]]-;1183-12-6;(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal;(Z)-4-[(1S,2S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal;CHEBI:6995;Q27107387;DTXSID801319149;Morellin;2-Butenal, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, (1R-(1alpha,1(Z),3abeta,5alpha,14aS*))-;EINECS 214-662-5;1,5-Methano-11H-furo(3,2-g)pyrano(3,2-b)xanthene-3a(4H)-crotonaldehyde, 1,2,5,7-tetrahydro-8-hydroxy-alpha,2,2,11,11-pentamethyl-13-(3-methyl-2-butenyl)-4,7-dioxo-, trans-;Isomorellin;

标识符

InChIKey:
COQAPWLZSHQTKA-MSDOJSJISA-N
Inchi:
1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1
SMILES:
O1C(C)(C)[C@@H]2C[C@H]3C=C4C(C5C(=C6C=CC(C)(C)OC6=C(C/C=C(\C)/C)C=5O[C@@]24[C@]1(C/C=C(\C=O)/C)C3=O)O)=O

2-丁烯醛,2-甲基-4-[(1R,3aS,5S,14aS)-3a,4,5,7-四氢-8-羟基-3,3,11,11-四甲基-13-(3-甲基-2-丁烯-1-基)-7,15-二氧代-1,5-亚甲基-1H,3H,11H-呋喃并[3,4-g]吡喃并[3,2-b]黄嘌呤-1-基],(2Z)-(1183-12-6)物化性质

实验特性

  • LogP : 5.62710
  • PSA : 99.13000

计算特性

  • 精确分子量 : 544.24600
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 5
  • 同位素质量 : 544.24610348g/mol
  • 重原子数量 : 40
  • 复杂度 : 1280
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 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) : 5.3
  • 拓扑分子极性表面积 : 99.1Ų