苯乙腈,α-(b-D-吡喃葡萄糖基氧基)- | 138-53-4
中文名称:
苯乙腈,α-(b-D-吡喃葡萄糖基氧基)-
英文名称:
Benzeneacetonitrile, a-(b-D-glucopyranosyloxy)-
CAS No.:
138-53-4
分子式:
C1 4 H1 7 NO6
分子量:
295.28788
名称和标识符
InChIKey
ZKSZEJFBGODIJW-PMSMCTBISA-N
Inchi
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m0/s1
SMILES
N#CC(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1C=CC=CC=1
别名信息
- 英文别名 -
Benzeneacetonitrile, a-(b-D-glucopyranosyloxy)-
2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
prunasin
(2R)-(beta-D-glucopyranosyloxy)(phenyl)ethanenitrile
(beta-D-glucopyranosyloxy)(phenyl)acetonitrile
mandelonitrile glucoside
PRULAURASIN
UNII-4J1L0618WK
Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-
Prulaurasin
NCGC00168992-02
SCHEMBL440675
AKOS040752923
mandelonitrile beta-D-glucoside
Mandelonitrile glucoside
alpha-Cyanobenzyl beta-D-glucopyranoside
BRD-A06421966-001-01-9
BENZENEACETONITRILE, .ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-
2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile
alpha-(beta-D-Glucopyranosyloxy)benzeneacetonitrile
NCGC00168992-01
(DL)-Prunasin
138-53-4
Q27893921
.ALPHA.-CYANOBENZYL .BETA.-D-GLUCOPYRANOSIDE
mandelonitrile beta-D-glucopyranoside
D,L-Mandelonitrile-beta-D-glucoside
MANDELONITRILE GLUCOSIDE [MI]
MEGxp0_000351
alpha-(beta-D-Glucopyranosyloxy)-Benzeneacetonitrile
MANDELONITRILE GLUCOSIDE DL-FORM
MANDELONITRILE GLUCOSIDE DL-FORM [MI]
Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)- (9CI)
DTXSID801020158
4J1L0618WK
CHEBI:25150
ACon1_000529
MANDELONITRILE .BETA.-D-GLUCOPYRANOSIDE
MANDELONITRILE GLUCOSIDE [WHO-DD]
MANDELONITRILE GLUCOSIDE [WHO-DD]
物化性质
实验特性
折射率
1.4365 (estimate)
沸点
436.98°C (rough estimate)
熔点
122°C
闪点
272.5°C
密度
1.2393 (rough estimate)
计算特性
精确分子量
295.106
氢键供体数量
4
氢键受体数量
7
可旋转化学键数量
4
同位素质量
295.106
重原子数量
21
复杂度
377
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
1
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)
无
互变异构体数量
无
表面电荷
0
拓扑分子极性表面积
123Ų