3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
2.2354 -1.5887 0.6533 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 3.1392 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5234 -2.0443 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 -1.2847 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9851 0.9197 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2842 0.1347 0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 2.4217 -1.8882 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3689 -0.1906 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2542 0.8504 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 -1.2717 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 0.2049 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 -2.0467 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.1079 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 0.8227 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -0.0402 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.1842 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -0.8534 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 -0.3865 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -1.0644 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 0.7099 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4240 -0.6252 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7042 0.4815 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 1.1491 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0563 -2.4059 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4524 1.8922 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 -0.6680 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 0.3114 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.4685 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 1.5147 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4563 -0.7963 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1570 -1.9713 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 -2.6347 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 -2.7483 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 1.1063 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 1.6742 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 3.3603 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8347 -1.9120 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 1.2356 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 2.0073 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4143 -2.1105 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 -2.8093 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -3.2054 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 2.8066 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4898 2.1333 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 1.4959 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
4.2 InChl
InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22)
4.3 InChlKey
FSPQCTGGIANIJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)OC
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
