3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.9203 -2.4310 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 1.4879 0.3368 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7629 -1.3056 0.4117 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 0.1296 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7259 -0.6330 0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2647 -0.9207 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 0.8181 0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0893 1.8114 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 -0.1052 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 2.5223 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 0.8849 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 2.3169 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 -1.6819 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 0.2606 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 1.0428 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0835 -1.1129 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -1.4358 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.7247 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -2.0438 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 1.4261 -1.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -0.1966 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -1.5589 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 0.0792 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -0.7256 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 -1.9205 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -0.9500 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 1.0499 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 1.8050 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 2.8263 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 3.5208 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 2.5084 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 2.6318 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 2.9450 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 -1.7097 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -2.6842 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -2.2031 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 0.8788 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 -0.4691 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2198 -1.5162 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 1.7841 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 -3.1050 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5585 1.5669 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3637 1.6126 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5826 0.1566 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2000 -2.2569 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 -2.3275 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
4.2 InChl
InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,13-14,18,20,22H,1,7-12H2
4.3 InChlKey
IILQILGCNGUUHT-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC1CN2CCC3=C(C2CC1CCO)NC4=CC=CC=C34
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
