3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
1.9098 -3.0019 0.9715 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -2.0260 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 0.0053 -0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -1.2816 0.9671 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 -0.8292 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -1.0687 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 0.3392 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 -1.1872 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.1933 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 -0.5697 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7882 -0.0824 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4991 0.6262 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 -1.4825 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7550 0.2883 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8027 0.8748 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 -0.1201 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 -0.6942 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 1.6139 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 2.0758 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 0.1274 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1403 -0.3510 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0571 1.9571 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 2.2970 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3970 1.3214 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5466 0.9747 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5541 -0.2433 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -1.9853 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 0.4241 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 1.2897 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -2.0984 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -1.3056 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 1.1043 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -0.6446 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.0742 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 0.6136 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1590 -1.8698 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0422 1.4061 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 -1.7346 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 2.3897 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 2.8471 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2538 -0.6210 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.1167 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3732 2.9894 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 3.2262 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4074 1.4855 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2447 1.2418 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 36 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 13 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-4-(2-chloroquinolin-3-yl)piperidin-4-ol
4.2 InChl
InChI=1S/C21H21ClN2O/c22-20-18(14-17-8-4-5-9-19(17)23-20)21(25)10-12-24(13-11-21)15-16-6-2-1-3-7-16/h1-9,14,25H,10-13,15H2
4.3 InChlKey
ACOQCRWPQYUNSU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1(C2=CC3=CC=CC=C3N=C2Cl)O)CC4=CC=CC=C4
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
