3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.9485 4.9638 -0.0743 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 -0.2782 1.9068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1180 0.8244 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 -1.4570 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 -0.2795 -0.6926 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 -2.6324 1.1221 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -0.2396 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 -0.2884 0.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1263 -1.5367 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1879 0.9732 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 -1.4699 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 0.9940 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 0.9966 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6327 -1.6385 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 1.2575 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 -1.9215 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 0.2340 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -0.9604 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 2.0176 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 -0.3909 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 2.4877 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 -3.2433 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 3.2310 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 3.4674 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.8840 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 -4.2395 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5000 0.7967 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9801 2.2156 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -0.1476 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -2.4012 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 -1.7315 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 0.9610 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 1.9154 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 -1.4116 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 -2.3774 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 1.8354 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 1.1373 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -0.0576 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 0.6750 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -0.6306 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8603 -1.5126 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 -1.1852 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 1.8984 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 2.6730 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 -3.5037 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 3.9817 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -4.6102 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -5.2530 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0850 0.3269 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6157 0.2205 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3916 2.7052 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8532 2.8098 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0348 2.2318 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 8 1 0 0 0 0
2 42 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 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
19 23 2 0 0 0 0
19 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C22H25ClN2O3/c1-2-28-21(26)25-12-9-17(10-13-25)22(27)19-8-7-18(23)14-16(19)6-5-15-4-3-11-24-20(15)22/h3-4,7-8,11,14,17,27H,2,5-6,9-10,12-13H2,1H3
4.3 InChlKey
WVWGYTXDYNKXEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCC(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
