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
0.1166 -2.9918 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 -3.7724 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 1.3569 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 -1.2481 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 2.6432 0.2499 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4960 1.7944 -0.1787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8067 0.2953 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 2.0798 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -0.1488 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 2.2393 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 -0.6385 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 0.8358 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 1.1852 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 -0.1479 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -2.0078 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 -1.5186 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 4.0690 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -2.4428 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2319 1.6754 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -0.9446 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 0.8615 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -0.4452 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 -3.4076 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 2.7076 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7170 -2.0293 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 2.0066 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 3.1222 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 1.9206 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 2.9196 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 2.2793 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 0.8621 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 0.5003 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 -1.8558 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 4.6622 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 4.2743 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 4.4502 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 2.7025 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -1.9497 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -3.8817 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -4.0767 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -3.9551 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5118 -2.5519 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7937 2.9328 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 2.8397 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2320 3.4092 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -2.6124 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 -2.7196 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 -1.3842 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 39 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 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 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 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 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 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
(6aR)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m1/s1
4.3 InChlKey
OUTYMWDDJORZOH-CQSZACIVSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)OC)OC)OC)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
7. 相关靶点
8. 相关疾病
