3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-1.6194 -3.6595 -0.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 -0.1172 1.8874 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 -1.6811 -2.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 0.9421 1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 -0.1667 3.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -0.1729 -1.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -1.6325 1.6321 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -1.8223 2.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 0.5391 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 0.2896 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 0.4202 -1.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 1.7081 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 0.1976 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 0.0823 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 1.5655 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 -0.8364 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -1.2493 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 1.4542 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 -0.9476 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8291 -0.0646 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 2.0535 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 2.6800 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -1.9177 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 0.1188 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 4.3427 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 3.3706 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 3.9972 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1909 -0.1746 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6925 0.0089 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1227 -0.1378 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 -3.0154 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 -1.4233 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 5.7511 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -3.6187 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 -2.0267 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3318 -3.1244 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 -1.7326 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 1.5855 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 0.1485 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 0.1825 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -0.3283 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 2.5515 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 -1.7367 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 2.3576 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 -1.9345 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 1.3220 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 2.4257 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0149 0.2322 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5611 -0.2928 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 3.6283 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 4.7456 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 0.0372 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 -0.2241 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 -0.5931 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 6.3158 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8730 5.7917 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 6.2451 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -2.2639 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -4.4751 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7882 -1.6469 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9847 -3.5952 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 37 1 0 0 0 0
7 58 1 0 0 0 0
8 37 3 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 24 2 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 28 2 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 31 1 0 0 0 0
23 32 2 0 0 0 0
24 29 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 33 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 36 2 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[[4-[2-(cyanosulfamoyl)phenyl]phenyl]methyl]-N-[(4-methylphenyl)methyl]benzamide
4.2 InChl
InChI=1S/C29H24ClN3O3S/c1-21-10-12-22(13-11-21)18-33(29(34)26-7-2-4-8-27(26)30)19-23-14-16-24(17-15-23)25-6-3-5-9-28(25)37(35,36)32-20-31/h2-17,32H,18-19H2,1H3
4.3 InChlKey
ITDBPOSLOROLMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC#N)C(=O)C4=CC=CC=C4Cl
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
