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
-5.2257 3.8340 0.5801 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -0.4891 1.5041 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 0.1071 2.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0137 -1.2592 1.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -2.7104 -0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 0.7155 0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2293 -0.4441 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 1.4964 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 0.3100 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 2.9503 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 1.2938 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 3.1565 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 2.7817 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7757 -1.5031 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -1.2365 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 -2.5489 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 -2.0384 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -3.3507 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -3.0954 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -1.7716 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 0.1031 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6955 1.4545 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6220 -0.7272 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 1.9919 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 -0.1900 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 1.1697 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 1.5111 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 1.0428 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 0.2410 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 -0.6837 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 3.4343 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 3.4701 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 1.0784 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 1.1002 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 4.2252 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 2.6248 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 3.3226 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 3.1439 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.4380 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 -2.7666 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -4.1731 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 -3.7289 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4984 0.2511 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 2.0905 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -1.7861 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -0.8291 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0976 1.5725 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide
4.2 InChl
InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)
4.3 InChlKey
IYAYHZZWYNXHEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)Br
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
