3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-6.3282 1.1938 -0.4542 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 -3.1083 -0.3850 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.4556 2.0016 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 1.6021 -1.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 -0.6690 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3494 0.8553 0.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 -0.1543 -0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 2.1409 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 0.7077 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 2.9170 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -1.0069 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -0.8510 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6067 0.3360 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2495 -1.4322 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -1.4475 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 0.2778 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 0.4759 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -1.6134 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.0403 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 -1.0491 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -1.9240 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 4.3675 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0730 -2.7760 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 -1.4511 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 -0.4331 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 2.1926 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 2.6178 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 2.8852 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1443 2.4406 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 1.0771 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 1.0895 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -2.6446 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 2.0790 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 -1.6514 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2005 -2.9819 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 4.8952 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0620 4.8832 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7745 4.4351 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 0.4645 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 -3.5695 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4841 -2.1242 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 -0.8095 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -1.0885 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6653 -0.3503 -1.6282 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 6 1 0 0 0 0
1 25 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 9 2 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
14 23 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 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 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(2-propylpyridin-4-yl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
4.2 InChl
InChI=1S/C18H19N3O2S2/c1-3-4-16-11-14(9-10-19-16)18-20-17(12-24-18)13-5-7-15(8-6-13)21-25(2,22)23/h5-12,21H,3-4H2,1-2H3
4.3 InChlKey
OWAXXHRQPWGNTG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)NS(=O)(=O)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
