3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-6.4466 -0.2169 0.9302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 -1.2373 0.4728 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 -0.8269 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1712 -1.8270 1.8044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 -1.5934 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 1.0016 -2.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 2.1907 -0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -2.3095 -0.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 3.5090 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 2.3240 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 3.3162 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 0.1339 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 2.2637 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 1.2893 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 1.1686 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0698 0.1941 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 1.0936 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 0.0496 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 -1.2589 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 0.3717 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -2.2450 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2168 -1.8995 -2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 -0.6143 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 -1.9227 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -2.9546 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 4.4087 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 3.6992 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 4.2030 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 3.2011 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 3.0623 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3890 1.3230 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 1.1407 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.6040 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 2.2209 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 -3.0123 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 1.3907 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -3.2808 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 -1.2715 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -1.3689 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -2.7947 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 -2.7004 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 -3.2393 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -3.6306 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 -3.0448 -0.7372 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 8 1 0 0 0 0
2 12 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 17 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 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
5-chloro-2-methoxy-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide
4.2 InChl
InChI=1S/C17H19ClN2O4S/c1-19-25(22,23)14-6-3-12(4-7-14)9-10-20-17(21)15-11-13(18)5-8-16(15)24-2/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)
4.3 InChlKey
LXYPQRJNQPYTQW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)C1=CC=C(C=C1)CCNC(=O)C2=C(C=CC(=C2)Cl)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
