3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.8560 2.4036 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 3.8377 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 1.2698 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 -0.3082 0.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 -2.3436 -0.0368 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.6575 -1.7833 0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5739 -0.2744 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -2.4904 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 0.5032 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -1.5496 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 0.3383 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 -0.1453 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -1.8903 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -0.5003 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 1.7305 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 1.8845 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -3.7450 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 2.4947 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 0.0166 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 -2.7127 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -0.8106 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -2.1729 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 4.6873 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 1.3912 2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 0.1691 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -1.9210 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 -2.4121 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 -3.5552 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -1.5009 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 -2.0085 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 0.4688 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 -0.1908 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 2.4826 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -3.8841 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -4.3974 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -4.1097 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 -3.7795 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0688 -2.8217 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 3.3379 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 4.5841 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 5.7220 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3469 4.4564 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.9492 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 0.9249 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 2.4559 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8000 0.9895 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 -0.6415 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2845 0.5423 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 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
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
4.3 InChlKey
IDQUPXZJURZAGF-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC)O)OC
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
