3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-2.9802 2.0372 -0.8270 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.3347 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -1.0066 -0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4762 1.9753 0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7038 -2.0970 0.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9048 0.1323 0.6294 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -2.0126 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 -0.1981 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2721 0.0884 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 0.7092 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -1.3731 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 0.8616 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 0.4414 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -0.7335 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -1.6408 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 0.5138 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 -0.1513 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1065 0.6199 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 1.8323 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.4602 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 2.3562 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -2.2289 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -0.8498 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4530 0.6888 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 1.6273 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 -2.0859 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.5721 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -0.7866 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1015 0.3313 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0158 2.6077 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 2.9820 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 1.9184 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 2.9826 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -2.2444 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 -3.0991 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2152 -2.2828 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4510 -1.5545 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 -2.9294 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 20 2 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxamide
4.2 InChl
InChI=1S/C15H16N2O4S/c1-20-11-4-3-9(7-12(11)21-2)8-13(18)17-15-10(14(16)19)5-6-22-15/h3-7H,8H2,1-2H3,(H2,16,19)(H,17,18)
4.3 InChlKey
YYFFDVXAQUCDGE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC(=O)NC2=C(C=CS2)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
