3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.4084 -4.2440 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0229 3.5545 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 -3.9248 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 0.0213 -0.3915 N 0 0 1 0 0 0 0 0 0 0 0 0
3.4422 1.1424 0.5328 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7526 1.8917 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -0.4853 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7727 0.7884 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1845 1.9261 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -0.9656 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9921 1.0032 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -0.3306 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 1.6733 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 -1.2764 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 2.6684 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2651 1.3109 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -2.3286 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 -1.1161 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2156 -3.2205 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 3.3012 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 1.9437 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 -2.0080 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 2.9387 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -3.0602 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -4.3372 2.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 3.1336 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 0.7849 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 2.4673 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 2.5862 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3313 -1.0721 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 -1.1051 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 1.0406 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 0.6677 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 2.4940 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 2.6526 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -1.5150 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6139 -1.6901 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 2.9598 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 0.5493 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -2.4023 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -0.3132 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 4.0742 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 1.6156 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 -1.8733 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5671 -3.6583 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -5.2081 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5246 -4.5221 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5727 -3.4656 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8503 3.7267 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 2.0828 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 3.3430 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 45 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(8aS)-7-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C22H25NO3/c1-25-18-8-5-15(6-9-18)19-13-17-4-3-11-23(17)14-20(19)16-7-10-21(24)22(12-16)26-2/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m0/s1
4.3 InChlKey
WBQXVTMAGFQBIT-KRWDZBQOSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(CN3CCC[C@H]3C2)C4=CC(=C(C=C4)O)OC
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
