3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
1.8808 2.1181 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 1.6286 1.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 -1.4068 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2223 -2.8627 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6389 -1.0123 -0.1519 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4832 -0.0767 1.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -0.0108 -0.8197 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2719 -0.2382 -0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2119 1.4233 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8728 -1.6737 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2610 -2.3850 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -0.8012 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 -2.6936 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6823 1.6611 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5361 0.6022 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8920 0.0603 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5789 0.9726 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 0.5463 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8967 1.1346 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 0.3454 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9682 0.0936 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8483 -1.0218 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4645 -0.8254 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 0.7366 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -0.1640 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7360 -1.7916 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 1.3296 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 1.9511 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 0.1158 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 2.2446 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 -0.1226 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 0.4372 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0752 1.6190 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 2.1503 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 -1.7835 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.8943 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 -3.1030 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 -2.5529 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2514 -0.9739 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6729 -1.5229 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -2.7155 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -3.6959 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9837 2.6598 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8364 1.6226 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5848 0.7284 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 0.7330 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -0.6079 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 1.0846 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 -0.9865 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3226 1.9621 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4392 1.5313 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 -0.2804 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 0.1922 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9723 0.5297 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7729 -0.3158 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9933 -2.0046 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5781 -0.8907 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 2.6831 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0873 -0.6105 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2639 3.1927 -0.4124 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 27 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 26 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 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 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-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
4.2 InChl
InChI=1S/C24H30N2O4/c27-23(25-14-16-5-4-12-26-11-2-1-8-21(16)26)15-29-17-9-10-19-18-6-3-7-20(18)24(28)30-22(19)13-17/h9-10,13,16,21H,1-8,11-12,14-15H2,(H,25,27)/t16-,21+/m0/s1
4.3 InChlKey
FSFQLCYXLPWMPS-HRAATJIYSA-N
4.4 Canonical SMILES
C1CCN2CCC[C@H]([C@H]2C1)CNC(=O)COC3=CC4=C(C=C3)C5=C(CCC5)C(=O)O4
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
