3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.8037 -1.0120 1.4933 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -1.4432 1.4845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 -1.2934 2.6335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 0.8200 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1697 -0.8335 0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 0.6573 1.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 -2.9730 -1.9454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 2.7075 0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0036 -1.7015 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -1.5474 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -0.0812 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -2.1139 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 -2.4084 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 0.5842 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 1.3280 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 0.0001 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -2.8106 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 1.3655 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6835 1.4080 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 0.7440 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 3.6295 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 2.0384 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 2.9357 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 -0.9121 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -2.0505 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -2.5610 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 1.1984 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 0.5535 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 -0.5136 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4940 -3.2762 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 1.9858 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 0.8064 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 3.0646 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 4.0733 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 4.4258 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5168 3.0223 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 1.4664 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0680 2.1751 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 2.5431 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 2.1820 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 3.6879 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 13 2 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 33 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-3-[4-(3-methylanilino)pyridin-3-yl]sulfonylurea
4.2 InChl
InChI=1S/C15H18N4O3S/c1-3-17-15(20)19-23(21,22)14-10-16-8-7-13(14)18-12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3,(H,16,18)(H2,17,19,20)
4.3 InChlKey
ZPXQRKMODMEHCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)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
