3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
0.8794 -0.2094 -1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 0.4480 -0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -0.5600 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7200 -2.6825 1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1485 0.3408 0.6094 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8269 1.2020 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1632 -0.6824 0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7060 -0.2480 0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3214 -1.0225 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 0.0808 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 0.6355 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5293 -0.0781 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 1.0959 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7435 -1.4593 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 -0.3973 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 0.9267 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 0.6070 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5802 1.0800 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9146 0.7805 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -0.1524 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -1.5826 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 2.1299 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 0.3143 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5392 2.5673 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4769 1.6570 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 -2.1713 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -2.3906 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 4.0062 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 -1.9135 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 -2.3221 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 -1.6052 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 -1.1100 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 -0.1545 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 -1.8183 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 -0.8433 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 0.4386 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7430 1.4316 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3059 -0.2473 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8049 -0.9571 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2235 0.7273 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 2.0768 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5895 1.2279 3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 -1.6224 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9626 -2.4133 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7545 -0.7456 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5985 0.5147 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 0.6997 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 1.8440 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 1.8746 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 0.8408 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 2.1677 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5462 2.8485 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -1.6016 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -3.1703 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4781 1.9808 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -3.4540 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 4.5687 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 4.4373 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 4.1373 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 -3.0933 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0041 -2.6458 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -1.4130 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 29 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
4.2 InChl
InChI=1S/C24H32N2O4/c1-3-17-13-23(28)30-21-12-16(2)11-20(24(17)21)29-15-22(27)25-14-18-7-6-10-26-9-5-4-8-19(18)26/h11-13,18-19H,3-10,14-15H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
4.3 InChlKey
ZGEOFWSOSHNWQY-RBUKOAKNSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)NC[C@@H]3CCCN4[C@@H]3CCCC4
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
