3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.9437 0.7939 -0.0463 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -3.8133 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 0.3660 -1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 0.5718 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 0.6102 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3728 1.0894 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 1.3240 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 2.5594 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6227 2.7186 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6052 -0.8735 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5336 -1.6890 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -1.0776 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 -3.1830 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 -0.9013 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -0.6784 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 0.0736 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 -0.3258 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -0.1028 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 2.5376 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 1.0275 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 0.5425 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 0.9633 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 1.3589 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 0.8309 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 2.8514 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 3.2015 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 3.1456 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 3.3950 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -1.3443 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -3.5489 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -3.4722 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -1.2043 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 -0.8076 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.1915 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2094 0.2073 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -4.7720 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 2.7153 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 2.8793 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5940 3.0511 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-cyclopentyl-2-(4-methylsulfonylphenyl)prop-2-en-1-ol
4.2 InChl
InChI=1S/C15H20O3S/c1-19(17,18)15-8-6-13(7-9-15)14(11-16)10-12-4-2-3-5-12/h6-10,12,16H,2-5,11H2,1H3/b14-10-
4.3 InChlKey
VOYHEJLDOJNPCR-UVTDQMKNSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=CC2CCCC2)CO
4.5 lsomeric SMILES
CS(=O)(=O)C1=CC=C(C=C1)/C(=C\C2CCCC2)/CO
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
