3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-0.4569 -2.7981 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -3.3787 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 2.9871 -0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 2.0634 0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9819 0.6023 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.2703 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 0.2687 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -0.4031 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 1.3451 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 2.7331 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 1.3039 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -0.0076 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -1.7429 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 -1.0750 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 -2.0744 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 1.7019 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 -0.8747 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 0.8187 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 -0.4656 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -3.2745 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 2.3066 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 2.1113 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 3.3030 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2384 1.1124 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 1.3495 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.9472 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 2.8370 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 3.4878 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 -1.3342 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 2.7040 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -1.8683 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 1.1330 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 -1.1512 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -3.4148 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 -4.0094 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -3.7648 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -2.4601 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
4.2 InChl
InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1
4.3 InChlKey
NBDNEUOVIJYCGZ-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川楝子 |
Szechwan Chiberry Fruit |
Fructus Meliae Toosendan |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
7. 相关靶点
8. 相关疾病
