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
-2.0895 -1.5170 -0.7287 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5334 1.2745 1.3797 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 -1.4541 -2.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -2.6332 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 0.1092 1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 2.7003 -0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 -1.1532 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -0.5852 -2.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 1.0815 -1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 -1.2268 -0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -0.6851 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 -0.1562 -0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 -0.4756 1.2175 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 -0.1524 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 -0.2430 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 1.1803 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 2.0578 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -1.0304 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 -1.4339 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 -0.4846 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.1761 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 1.6174 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 0.1429 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 0.0558 2.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 3.1869 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 -1.0731 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 3.1231 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 -2.0553 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 -1.1664 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0098 -2.0395 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 1.1511 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 0.0741 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 -0.5651 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -0.9516 3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 0.7948 3.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.3015 3.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 2.4247 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 4.0680 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 3.4770 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
8 20 2 0 0 0 0
9 22 2 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 21 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate
4.2 InChl
InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
4.3 InChlKey
XSKZXGDFSCCXQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CS1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)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
