84-37-7 ((3β,16α,17α)-17-羟基育亨班-16-羧酸甲酯,methyl (3beta,16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate)

CAS号:
84-37-7
中文名称:
(3β,16α,17α)-17-羟基育亨班-16-羧酸甲酯
英文名称:
methyl (3beta,16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate
分子式:
C21H26N2O3
分子量:
354.442745685577

(3β,16α,17α)-17-羟基育亨班-16-羧酸甲酯(84-37-7)名称与标识符

名称

英文别名:
methyl (3beta,16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate;(3β)-17α-Hydroxyyohimban-16β-carboxylic acid methyl ester;Pseudoyohimbine;PJ26Z3D476;NSC-72116;3.beta.-Yohimban-16.alpha.-carboxylic acid, methyl ester;methyl (1R,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;PSEUDO-YOHIMBINE [EP IMPURITY];NSC72116;PSEUDOYOHIMBINE [MI];METHYL 17.ALPHA.-HYDROXY-3.BETA.-YOHIMBAN-16.ALPHA.-CARBOXYLATE;Methyl (3beta,16alpha)-17-hydroxyyohimban-16-carboxylate;84-37-7;Pseudoyohimbin;NCGC00025018-09;YOHIMBINE HYDROCHLORIDE IMPURITY D [EP IMPURITY];Yohimban-16-carboxylic acid, methyl ester, (3.beta.,16.alpha.,17.alpha.)-;.psi.-Yohimbine;methyl hydroxy[?]carboxylate;UNII-PJ26Z3D476;Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3beta,16alpha)-;NSC 72116;(3R)-17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester;SCHEMBL564021;Q27286581;Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3.beta.,16.alpha.,17.alpha.)-;(3beta)-17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester;DTXSID701018972;CHEBI:141949;CHEMBL4296988;3-EPIYOHIMBINE;(3beta)-17alpha-Hydroxyyohimban-16beta-carboxylic acid methyl ester;

标识符

InChIKey:
BLGXFZZNTVWLAY-AECJZGCLSA-N
Inchi:
1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18-,19+/m0/s1
SMILES:
O[C@H]1CC[C@H]2CN3CCC4C5C=CC=CC=5NC=4[C@H]3C[C@@H]2[C@H]1C(=O)OC

(3β,16α,17α)-17-羟基育亨班-16-羧酸甲酯(84-37-7)物化性质

实验特性

  • 熔点 : 293° (corr, Maquenne block); mp 268° (open capillary); mp 252-256° (van Tamelen)
  • 比旋光度 : D19 +27° (pyridine)

计算特性

  • 精确分子量 : 354.19434270g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 2
  • 同位素质量 : 354.19434270g/mol
  • 重原子数量 : 26
  • 复杂度 : 555
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 2.9
  • 拓扑分子极性表面积 : 65.6Ų

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