3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-5.5860 1.7693 0.1281 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 0.0929 -2.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 2.7174 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -2.0074 -1.0900 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 0.7816 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 -0.1569 -0.6104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8946 2.2314 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 0.3620 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8896 3.1633 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 1.3556 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 0.2602 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 -1.6120 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.0222 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 -2.4900 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 -0.7727 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 -2.2149 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 0.9873 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2133 3.6461 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 0.4916 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 -3.8011 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 1.4441 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 1.1969 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -3.2657 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 -4.2014 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 0.7551 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 2.6014 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 2.3304 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 0.2918 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 -0.5976 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 4.1720 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 3.2159 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 1.3204 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5091 1.0383 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -0.3182 2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 -0.7681 2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 -2.6117 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 -2.7909 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -0.5672 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 1.2299 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2464 3.3422 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 3.7043 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0958 4.6525 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.2936 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -4.5268 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 1.9993 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -3.5020 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9466 -5.2065 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 38 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 12 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
4.2 InChl
InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3
4.3 InChlKey
HSLLZISLOQPUNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)C2(C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)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
