3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-3.1668 -1.5818 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -1.7063 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 -0.3325 -0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -0.6890 0.5367 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1013 -0.3555 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2146 -0.0724 -0.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7444 -1.2018 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 -0.5118 -0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4022 0.9239 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2034 0.5916 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 0.6451 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 1.4334 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 2.0473 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 0.8100 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1338 -0.1854 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 -0.4010 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.4948 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -1.8872 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3633 -1.7907 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 -0.6558 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 0.4511 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3326 1.7332 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 0.4541 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 0.3809 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 2.3097 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 2.3016 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 2.2334 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 2.7155 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3494 1.6920 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9396 0.9243 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 -1.5617 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -0.4161 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5R)-5-[[(2S,3S)-3-ethyloxiran-2-yl]methyl]-2-(hydroxymethyl)cyclopent-2-en-1-ol
4.2 InChl
InChI=1S/C11H18O3/c1-2-9-10(14-9)5-7-3-4-8(6-12)11(7)13/h4,7,9-13H,2-3,5-6H2,1H3/t7-,9+,10+,11+/m1/s1
4.3 InChlKey
VMWLSRTVOZWJGO-PXIYARARSA-N
4.4 Canonical SMILES
CC[C@H]1[C@@H](O1)C[C@H]2CC=C([C@H]2O)CO
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
