3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.6347 -3.9933 -0.0135 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 2.2481 0.9311 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 0.6573 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 3.3048 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 1.7320 1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4690 -1.4207 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -1.5510 -0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7958 2.2869 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 -0.0641 0.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3891 -0.1966 -0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2876 1.1148 -0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3023 0.9208 -0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3004 2.2346 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5273 2.2590 -0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5786 -2.3322 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 1.7413 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -1.7813 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -1.2966 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -2.6218 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 2.9310 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -1.6521 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 -2.9774 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -2.4925 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 2.2159 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -1.1335 2.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -3.8761 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5433 1.4925 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 0.9576 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 1.2926 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 0.0972 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 -0.1508 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 0.7575 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1997 0.9657 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 3.2245 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 2.0861 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2053 2.5136 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6786 -1.9432 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 1.3968 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 4.1376 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 2.2728 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -0.6806 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -2.9892 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 3.9463 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 3.0115 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6054 -2.7721 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 -0.1202 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7712 -1.0812 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 -1.7861 3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -4.9214 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -3.6596 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 -3.7430 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 1.3483 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 0.3573 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 1.0213 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 29 1 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 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4R,6R,7R,7aR)-3-(3,5-dimethylphenyl)-6,7-dihydroxy-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C21H25N3O3S2/c1-11-6-12(2)8-13(7-11)24-18-15(20(27)22-10-14-4-3-5-29-14)9-16(25)19(26)17(18)23-21(24)28/h3-8,15-19,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,28)/t15-,16-,17-,18+,19+/m1/s1
4.3 InChlKey
GRKPVZWTPSLXBV-QQXKLLMISA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)N2[C@H]3[C@@H](C[C@H]([C@@H]([C@@H]3NC2=S)O)O)C(=O)NCC4=CC=CS4)C
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
