3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
8.0727 2.0436 -0.1383 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 1.5458 0.8647 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 0.5407 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 -2.7988 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 0.1008 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 0.1575 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 -0.9234 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1533 -1.0892 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -0.3636 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -2.2475 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8633 0.1992 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4781 -0.3477 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 -2.0923 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 -1.1148 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3575 -0.0474 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 -0.9982 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4864 -2.2530 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 2.9372 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -2.3348 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 4.2512 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.3911 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6033 1.3458 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 2.0979 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 -0.2228 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 -1.4683 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 -1.8624 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 0.6676 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 -0.9448 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1773 -3.0222 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4253 -2.5939 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 0.5239 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 -0.3502 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 -0.8537 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 0.8328 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -3.1471 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 -2.2732 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 0.9526 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 2.8635 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 2.9200 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -1.4662 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -3.2366 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 -2.3662 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 4.3861 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 5.0872 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5738 4.3187 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7317 2.1201 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 1.6789 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 0.6615 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 2.8031 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
4.2 InChl
InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
4.3 InChlKey
SILSDTWXNBZOGF-KUZBFYBWSA-N
4.4 Canonical SMILES
CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)SCC)O
4.5 lsomeric SMILES
CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O
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
