3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-3.8401 3.1769 -1.3671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -1.4160 1.3167 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 -1.7646 -2.5778 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 1.0126 -0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -1.8216 2.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 -1.4712 1.6870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 0.4132 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -2.2367 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.7938 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 1.7624 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 -0.6285 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -1.3175 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 0.1410 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 0.2549 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -1.5251 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0927 0.9468 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -1.9406 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 2.4765 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8884 -1.2270 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 0.8431 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -1.4660 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 2.2628 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 0.2904 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 2.1589 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 2.8688 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 2.3297 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1025 1.7157 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 -1.4200 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9951 -0.1992 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5734 -1.9367 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 -1.6531 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 -2.4604 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 3.4913 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 2.5470 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 1.9486 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -2.0203 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 -1.6539 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0699 -0.4697 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 0.3179 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -1.2693 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 -0.7398 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 0.3379 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7397 0.7695 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 2.6313 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 3.8933 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 13 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 17 2 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-N,N-diethylacetamide
4.2 InChl
InChI=1S/C16H20ClN3O3S2/c1-4-20(5-2)15(21)9-12-10-24-16(18-12)19-25(22,23)14-8-6-7-13(17)11(14)3/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
4.3 InChlKey
PNFMZAHWOASGJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)CC1=CSC(=N1)NS(=O)(=O)C2=C(C(=CC=C2)Cl)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
