3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
0.5853 0.3662 -1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3041 0.8724 0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0052 -1.6704 -0.1434 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.9655 -1.0183 0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4654 0.3305 -0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6452 -1.1841 0.2037 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5750 1.2040 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 0.6224 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4910 -2.1238 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -0.8427 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 0.8240 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -0.1373 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 -1.5280 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0457 1.4519 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 -3.0730 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 0.1754 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 2.1492 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -2.0573 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 1.4886 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6784 2.4688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 1.6814 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 -1.2024 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 1.2227 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 2.2568 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1515 0.6566 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4503 -3.1075 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -2.2657 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 -1.2403 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 -0.9120 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 1.4607 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 2.4879 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 -3.3736 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 -3.7423 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -3.2582 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 2.9589 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -3.0705 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 -1.1206 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 1.7458 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 3.5078 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 2.0030 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6488 1.6304 -3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0759 2.4393 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 0.9122 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6aR,9R,10aS)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
4.2 InChl
InChI=1S/C17H22N2O2/c1-19-9-11(10-20)7-17(21-2)13-4-3-5-14-16(13)12(8-18-14)6-15(17)19/h3-5,8,11,15,18,20H,6-7,9-10H2,1-2H3/t11-,15-,17+/m1/s1
4.3 InChlKey
JGQZSBLQHCTAJF-JGFGOQIWSA-N
4.4 Canonical SMILES
CN1CC(CC2(C1CC3=CNC4=CC=CC2=C34)OC)CO
4.5 lsomeric SMILES
CN1C[C@@H](C[C@]2([C@H]1CC3=CNC4=CC=CC2=C34)OC)CO
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
