3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
8.5431 1.5503 0.7268 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 1.0972 0.4783 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1226 1.2341 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 1.3953 1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 -1.9678 1.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 0.1596 -2.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 0.2586 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8827 -0.6464 -0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -2.0373 -0.1526 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8293 -0.8882 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -0.5615 0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9651 -2.6119 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 -1.6013 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -1.7563 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -1.5421 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 -0.6765 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 -0.8426 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 2.0796 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -0.0386 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 3.5550 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 1.4729 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 1.9211 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1599 -0.4815 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 0.4721 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2260 0.4564 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 -2.8506 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9097 -1.1416 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 -0.0017 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -0.6131 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 -3.6025 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -2.7645 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -1.1007 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -2.4789 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3406 -1.4574 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 -1.3556 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 -2.5778 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7421 1.8812 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 1.7589 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1496 3.7774 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 4.1416 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 3.8912 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -2.6932 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 1.7820 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3679 1.9794 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4511 1.6450 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 3.0075 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 1.4575 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -1.1880 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 -1.0492 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3804 1.2032 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 -0.2379 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 50 1 0 0 0 0
25 51 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-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
4.2 InChl
InChI=1S/C17H26ClNO5S/c1-4-14(19-24-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)25(22,23)5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14+
4.3 InChlKey
GLOKEOJMCXNRJB-KUZBFYBWSA-N
4.4 Canonical SMILES
CCC(=NOCC=CCl)C1=C(CC(CC1=O)CC(C)S(=O)(=O)CC)O
4.5 lsomeric SMILES
CC/C(=N\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)S(=O)(=O)CC)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
