3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-4.5139 -3.3712 1.3545 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -0.6704 -3.1416 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -0.5693 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4092 1.3409 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 1.7793 -0.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 -1.2780 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -0.7573 -1.5977 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0502 1.9441 0.8545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -1.0049 0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1038 -1.2013 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7595 0.4073 1.2121 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3909 -0.5497 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0985 0.9439 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 0.8803 0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2355 -0.9305 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 1.4399 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 -1.7819 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 -2.5706 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9873 -1.4846 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 2.9635 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 -3.0618 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 -1.9760 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9845 -2.7645 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 2.4877 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 1.8660 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 2.6671 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 1.4238 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 2.2250 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8201 1.6033 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -1.7664 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 -2.2759 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 0.3153 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -1.1443 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 1.9782 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 0.3687 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 1.5484 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -0.5579 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -1.4932 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 2.2600 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3764 1.6138 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 -2.8649 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -0.8917 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 3.3038 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 3.8262 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 -3.6840 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -1.7385 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 1.7248 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 3.1477 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 0.9396 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3342 2.3637 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 1.2584 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6R,7R,7aR)-N-benzyl-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C21H22ClN3O3S/c22-13-6-8-14(9-7-13)25-18-15(10-16(26)19(27)17(18)24-21(25)29)20(28)23-11-12-4-2-1-3-5-12/h1-9,15-19,26-27H,10-11H2,(H,23,28)(H,24,29)/t15-,16-,17-,18-,19+/m1/s1
4.3 InChlKey
FRKDWOHCAJRDCN-NNIGNNQHSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H]2[C@H]([C@H]([C@@H]1O)O)NC(=S)N2C3=CC=C(C=C3)Cl)C(=O)NCC4=CC=CC=C4
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
