3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
2.9631 2.3542 0.2846 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 2.7719 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.1925 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 1.7223 -1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 0.7782 0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 1.0676 0.7393 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 2.1099 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.3068 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 1.7218 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 2.2199 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 1.8057 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 -1.3267 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 2.0258 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 1.6118 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 0.7971 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 1.5186 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 -0.6334 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 -1.2005 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -2.3929 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5840 -2.1499 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -3.3422 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4565 -0.9757 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -1.6098 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4221 -3.2206 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 -2.3073 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5688 -2.9415 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 -3.2901 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3361 -0.7692 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 0.0775 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 0.4960 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 2.4554 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 1.7113 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 2.1499 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 1.3703 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 1.4752 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 1.0097 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1445 0.8409 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 -0.3694 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 -2.4970 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 -0.2206 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 -1.3502 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4990 -2.0549 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1216 -4.1757 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 -3.9596 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8041 -2.5787 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6120 -3.7070 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 -4.3269 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-4-(benzylsulfamoyl)benzamide
4.2 InChl
InChI=1S/C21H20N2O3S/c24-21(22-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)27(25,26)23-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2,(H,22,24)
4.3 InChlKey
QDGVJMITKNOVTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3
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
