4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇结构式

4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇
中文名称:4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇
英文名称:(+)-Sesamin monocatechol
CAS No.:170713-44-7
分子式:C19H18O6 分子量:342.3426
4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇 数据
Mol:
0  0  0  0  0  0
    0.2415   -1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -4.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -3.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -2.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  1  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  6  0  0  0
 12 24  1  0  0  0  0
 12 27  1  6  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  6  0  0  0
 24 10  1  0  0  0  0
 26  4  1  6  0  0  0
 26 14  1  0  0  0  0
 26 24  1  0  0  0  0
M  END                                
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4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇 Smile 编码:
C1=C([C@@H]2[C@]3(CO[C@H](C4C=C5C(=CC=4)OCO5)[C@]3(CO2)[H])[H])C=CC(O)=C1O
4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇 InChi 编码:
1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19+/m0/s1
4-[(1S,3aR,4S,6aR)-4-(1,3-苯并二氧戊环-5-基)四氢-1H,3H-呋喃[3,4-c]呋喃-1-基]-1,2 -苯二醇 InChiKey 编码:
CGEORJKFOZSMEZ-MBZVMHRFSA-N