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
-2.2159 0.4310 1.8321 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 1.0414 -2.0475 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 1.6507 2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 -0.4973 2.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -1.6624 -1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 1.2966 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7648 -2.0881 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6573 1.8742 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -0.4202 1.5635 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 -0.8066 0.8835 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 -1.7133 0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 0.5736 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1907 -0.3248 -0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 0.9876 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 0.1580 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8160 2.3480 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 2.5245 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 0.1320 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 -1.2612 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -0.6397 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7493 -1.4812 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.6576 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -2.6237 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -3.0681 -1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 2.9113 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 3.1732 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -1.4149 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 3.4533 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 -1.7372 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2491 -2.6500 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 -3.5730 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4315 -2.5268 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 -3.4676 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -3.2153 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -3.5853 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 3.1506 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 2.6478 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 3.8068 -1.5366 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 9 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 19 1 0 0 0 0
5 24 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 29 1 0 0 0 0
11 20 1 0 0 0 0
11 21 2 0 0 0 0
12 20 2 0 0 0 0
12 22 1 0 0 0 0
13 21 1 0 0 0 0
13 22 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 26 1 0 0 0 0
17 28 1 0 0 0 0
21 23 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
4.3 InChlKey
AHTPATJNIAFOLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)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
