3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.8737 -1.2780 4.0698 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 -0.0415 -1.5781 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 -1.2253 -1.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 0.4724 -2.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -2.9663 -1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -0.7999 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0177 0.9136 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -0.5865 -1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 -0.2777 -0.9607 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5851 1.3264 -0.1945 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 0.8930 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -1.2558 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 1.2599 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 0.4363 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -2.5596 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 -0.8413 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 1.2515 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 2.5717 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 0.9327 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -3.4849 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 0.1552 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 0.1857 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -1.7669 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6794 1.1335 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 2.2511 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -3.0886 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 2.1964 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 3.5958 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9593 1.9568 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 3.2885 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1588 -0.3126 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -4.3355 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 1.5228 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 1.4960 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9401 0.1894 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 2.1362 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 2.8312 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -0.0963 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7250 -4.5272 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -0.6191 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 3.0796 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1420 -3.8196 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 2.9648 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 4.6326 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 1.7174 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 4.0858 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5787 -1.0793 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8564 -0.1414 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -5.0060 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -4.4822 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 -4.5819 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 24 1 0 0 0 0
7 31 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
15 20 1 0 0 0 0
16 23 2 0 0 0 0
16 35 1 0 0 0 0
17 22 2 0 0 0 0
17 25 1 0 0 0 0
18 28 1 0 0 0 0
18 37 1 0 0 0 0
19 29 2 0 0 0 0
19 38 1 0 0 0 0
20 26 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 30 2 0 0 0 0
28 44 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
4.2 InChl
InChI=1S/C22H19ClN2O6S/c1-29-19-9-7-15(23)11-18(19)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-16-8-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)
4.3 InChlKey
ZGYSGIYKAVUVOR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC=C4
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
