3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
1.9535 -2.8616 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -1.4055 2.8745 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -2.2618 -0.7668 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -2.2622 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 -3.4041 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6740 4.1203 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 -0.8721 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -0.8137 -1.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3373 2.0339 0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3165 0.4421 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 2.2654 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -2.0288 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6690 2.4964 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 1.0375 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 1.6003 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 1.0746 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 2.8865 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 2.8978 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 2.3025 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 -2.4752 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -1.4045 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 1.1577 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 1.2219 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -2.2908 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -1.2201 2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 0.3245 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 0.3889 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 -0.0600 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 -1.6632 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 -1.2268 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 -0.8432 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7294 2.5282 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 3.5176 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 0.5480 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 0.6195 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 1.0294 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 3.8524 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 2.7943 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -2.9564 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 -1.0488 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 1.4538 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 1.5658 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -0.7270 3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 -0.0207 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 0.1286 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3907 -1.8067 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 -0.3482 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3992 -1.8757 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
6 17 2 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 27 2 0 0 0 0
23 42 1 0 0 0 0
24 29 2 0 0 0 0
25 29 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dichlorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C21H18Cl2N2O4S/c1-29-17-7-5-14(6-8-17)13-24-21(26)15-3-2-4-16(11-15)25-30(27,28)18-9-10-19(22)20(23)12-18/h2-12,25H,13H2,1H3,(H,24,26)
4.3 InChlKey
BXZXMHHNACEBGC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C2=CC(=CC=C2)NS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
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
