3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
7.0020 -0.3982 0.1076 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 2.0783 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 0.4051 -0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -0.6506 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 0.6785 -0.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3065 -1.3281 -0.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6348 0.2052 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -1.1771 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 -0.3391 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 0.9863 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -0.5060 2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7192 -1.3827 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 1.8111 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 -0.5313 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 0.2149 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 1.3138 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -1.0753 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 1.1246 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 -1.2648 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 -0.1647 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 -2.3516 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2159 0.8887 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 0.1037 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 -1.9706 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 -1.2079 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 0.0564 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6814 0.0118 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 -1.4936 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 -0.8365 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 -1.5108 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -2.3836 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 2.1336 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 2.6833 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 1.5211 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 -1.5606 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 1.3702 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 2.3245 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -1.9688 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 1.9911 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 -2.2748 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 3 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 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
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R)-3-[(4-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C17H20ClNO/c1-16(2)14-8-9-17(16,3)15(20)13(14)10-19-12-6-4-11(18)5-7-12/h4-7,10,14,19H,8-9H2,1-3H3/t14-,17+/m0/s1
4.3 InChlKey
VGJDFOYMUHZDDA-WMLDXEAASA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)C(=CNC3=CC=C(C=C3)Cl)C2=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
