3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
3.2381 -0.2664 1.5254 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 0.2445 2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -0.8530 1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -3.2668 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 2.7612 0.3047 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.2353 3.3048 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 0.9467 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 -0.9754 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 2.4516 0.2937 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2774 1.5424 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 0.6483 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 3.0285 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 1.7820 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 3.3691 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 3.2052 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 -1.4491 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 -1.3767 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 -2.4306 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -2.3125 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -3.3663 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 -3.3074 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -2.2515 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 -0.6011 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 0.7263 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 -1.5724 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 1.0943 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 -1.2044 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7676 0.1289 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 1.4624 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.0128 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 0.4802 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0952 -0.2710 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 3.5673 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 3.4082 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 1.6202 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2472 1.7126 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 4.4243 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 2.7921 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 3.8364 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9491 3.5996 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -0.6241 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -2.4967 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 -4.1404 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 -4.0427 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 -0.1859 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 1.4599 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8818 -2.6227 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1834 -1.9554 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8255 0.3787 -0.0892 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 7 1 0 0 0 0
1 16 1 0 0 0 0
4 22 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 45 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
4.2 InChl
InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)
4.3 InChlKey
HAYBKCHPEBZNGW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
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
