3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-4.2270 1.5387 -0.4832 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 2.7406 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 2.5458 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 1.5950 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 0.5741 0.9122 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -0.0151 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -0.5871 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 -0.5100 2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 0.5228 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 -1.7573 3.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 1.7067 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 0.0076 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 1.6640 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 -1.6783 4.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 1.5847 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 2.1186 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 1.1699 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 2.0790 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 1.1301 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0053 0.8968 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -1.3598 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 0.4187 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4852 -1.8380 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 -0.9488 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -1.1580 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 -1.4581 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -1.9663 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 -2.5666 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 -3.0747 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -3.3748 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -0.7422 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 -1.4777 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 0.3726 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9199 -0.3882 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 -0.0826 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 1.5380 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9009 -2.6504 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -1.8691 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 -0.8110 4.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 -2.5774 4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -1.5976 5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 2.5171 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 0.8149 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6172 2.4341 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 0.7501 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 1.9649 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4312 -2.0645 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 -0.0568 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0739 1.1111 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 -2.9024 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5006 -1.3209 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 -0.8635 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -1.7406 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -2.8041 -3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9593 -3.7031 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 -4.2383 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-N-butyl-4-(phenylsulfamoyl)benzamide
4.2 InChl
InChI=1S/C24H26N2O3S/c1-2-3-18-26(19-20-10-6-4-7-11-20)24(27)21-14-16-23(17-15-21)30(28,29)25-22-12-8-5-9-13-22/h4-17,25H,2-3,18-19H2,1H3
4.3 InChlKey
VNCIWNGCMAKKEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CC1=CC=CC=C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=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
