3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.8354 -2.5115 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -3.2691 -0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 0.8925 -1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 0.2634 -1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 0.5023 0.2818 N 0 0 3 0 0 0 0 0 0 0 0 0
-2.7716 0.8148 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 1.2893 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.1780 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 -0.5901 0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3995 -0.2540 0.4739 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9546 -1.0654 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 -1.7044 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 1.8775 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -1.3750 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3154 -0.1835 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 0.2226 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 2.0302 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -2.1144 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.0293 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 1.0674 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 0.3186 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -1.0714 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 1.3990 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 -0.7295 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9975 0.5031 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 1.4802 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 1.8775 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5768 1.9940 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 -0.9533 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 -0.7072 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -2.5897 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -1.3888 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 2.1296 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 2.6008 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -0.6415 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 0.9682 3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -0.1034 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2889 2.7511 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 2.5660 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 1.7206 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9099 3.0610 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 1.8313 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 -2.0410 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2350 2.3603 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4776 -1.4276 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0336 0.7678 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 2.2865 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 0.7186 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 1.9003 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 2 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R,11bS)-3,3-dimethyl-1,13-dioxo-2,4,6,7,11b,12-hexahydroisoquinolino[2,1-a]quinoline-2-carboxylate
4.2 InChl
InChI=1S/C21H23NO4/c1-21(2)11-15-17(19(24)18(21)20(25)26-3)16(23)10-14-13-7-5-4-6-12(13)8-9-22(14)15/h4-7,14,18H,8-11H2,1-3H3/t14-,18+/m0/s1
4.3 InChlKey
KNBZHZUPWBHCEM-KBXCAEBGSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(=O)C[C@@H]3N2CCC4=CC=CC=C34)C(=O)[C@@H]1C(=O)OC)C
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
