3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
9.4756 0.6229 -0.1977 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4010 -2.8161 0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 3.1959 0.5377 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9036 1.9807 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 1.1648 -0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -0.4638 -0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 2.0973 0.3348 N 0 3 0 0 0 0 0 0 0 0 0 0
1.5261 -1.0661 0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 -0.1958 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 -1.0589 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7092 -0.9181 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9806 -0.5316 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9834 -0.3440 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -0.9608 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5203 -0.7802 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -0.3073 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 0.9422 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6317 -1.4205 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 1.0719 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -1.2908 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -0.0446 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 0.0895 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9147 -1.2961 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0976 -0.0002 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 1.2706 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 1.4728 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 0.4106 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 -0.8242 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7625 -2.0104 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7388 -0.5447 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4784 -0.9864 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0377 0.5563 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0540 0.7493 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 -0.6738 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 -0.5658 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 -2.0548 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -1.8599 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 -0.2785 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 -2.4014 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 2.0335 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 -2.1800 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -1.8774 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 0.6399 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 2.0946 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 2.4621 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -1.6928 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 23 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 22 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 24 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
28 46 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(5-chloropyridin-2-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
4.2 InChl
InChI=1S/C18H18ClN5O3S/c19-13-5-7-16(20-11-13)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-1-3-9-23/h4-7,10-11H,1-3,8-9H2,(H2,20,21,22,25,28)
4.3 InChlKey
AFOKREIUUQFDNW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(=S)NC3=NC=C(C=C3)Cl)[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
