3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
1.1444 -1.0963 1.0533 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 -0.7484 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 2.2636 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 1.5120 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1602 -1.2686 -0.4461 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.4916 -2.6913 -0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3951 0.1191 0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 -2.1294 1.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9357 -1.5180 -0.3347 N 0 3 0 0 0 0 0 0 0 0 0 0
2.1689 1.0035 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 0.1097 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0056 0.4550 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -1.0697 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 2.3488 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3424 1.0454 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 0.3783 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 0.3706 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 -0.6904 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 1.6837 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0237 -0.4382 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 1.9358 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7466 -0.5536 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4945 0.8749 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 -1.8965 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 2.3722 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 2.6565 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 3.0965 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -0.8640 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -1.7064 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 2.5610 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -2.9606 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -2.1432 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 2.9579 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8245 0.1002 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2587 -0.0882 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 1.1092 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4334 -1.7847 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 -2.5674 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8607 -2.3821 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
4.2 InChl
InChI=1S/C15H15N3O5S/c1-3-23-15(20)11-8(2)12(24-13(11)16)14(19)17-9-5-4-6-10(7-9)18(21)22/h4-7H,3,16H2,1-2H3,(H,17,19)
4.3 InChlKey
SIVTXLSKYVOFHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)NC2=CC(=CC=C2)[N+](=O)[O-])N
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
