3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-4.7526 1.8644 1.1048 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 -0.9674 -0.4331 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 -0.8912 -1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6443 -0.1076 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1255 -1.8142 -1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -0.1012 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 0.3015 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 -1.9335 0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 1.0860 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5235 -0.9192 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2459 0.6864 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -1.3400 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8541 -0.1363 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 1.8631 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 -2.1909 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.1505 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 0.3402 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -0.4305 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 1.5499 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 0.0299 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 2.0104 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 1.2505 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 1.7604 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -0.3372 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2836 0.1088 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 1.5840 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 -1.8898 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -2.0235 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -0.4665 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9530 0.4804 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 2.2894 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1485 1.2209 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 2.6984 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 -2.7820 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -1.9582 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -2.8249 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 0.8665 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 -1.3859 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 2.1866 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1636 2.9670 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 -1.7601 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -2.9244 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 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 22 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide
4.2 InChl
InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+
4.3 InChlKey
LBXHRAWDUMTPSE-AOOOYVTPSA-N
4.4 Canonical SMILES
CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
4.5 lsomeric SMILES
C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C
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
