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
0.6072 -2.5637 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -2.8480 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8071 0.8707 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 -1.6339 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 3.4287 -0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0661 2.3736 0.1377 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6505 0.9720 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 2.4726 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0485 0.7945 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -0.1395 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9731 1.9851 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 1.3729 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 3.2870 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 0.0929 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -1.4223 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5795 -0.4969 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 -1.5986 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 1.6191 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 -0.9012 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 0.6128 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -0.6438 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -3.0143 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -3.5032 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 1.3604 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -2.4768 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 2.5437 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 2.3840 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 3.4530 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 1.8169 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3831 2.0792 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 4.3407 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 3.3261 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 4.1322 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 -0.6423 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9289 2.6010 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -1.8824 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 -3.8349 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -3.3880 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -2.2147 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 -4.4891 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -3.6350 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 -2.9340 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 2.3197 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 0.6360 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4885 1.5098 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -3.2123 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -3.0078 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8650 -1.8926 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 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 13 1 0 0 0 0
5 31 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 10 2 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 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)-1,2,9,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
4.2 InChl
InChI=1S/C20H23NO4/c1-22-15-9-12-7-14-18-11(5-6-21-14)8-17(24-3)20(25-4)19(18)13(12)10-16(15)23-2/h8-10,14,21H,5-7H2,1-4H3/t14-/m0/s1
4.3 InChlKey
MZSUVQFIWWXTFR-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)OC
4.5 lsomeric SMILES
COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)OC)NCCC3=C1)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
