3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.7071 1.6756 2.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4649 -2.2694 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 0.4033 2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -2.6138 -1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 2.0969 -0.6284 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.1022 -0.1813 1.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 0.6989 -0.6268 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2156 0.8314 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1988 -0.1768 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 2.1751 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -0.0623 -0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0188 1.4263 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4578 2.8470 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 2.2609 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 -0.3369 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 0.8702 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 1.5829 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 -0.8884 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5765 -0.8751 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -0.8826 -1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7962 3.0257 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -1.9802 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -2.0107 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -0.6214 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -1.9890 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 -2.5334 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1569 -3.3452 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 0.8724 3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 0.3311 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -1.2208 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2178 0.1169 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1516 2.8089 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4580 2.0510 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -0.4599 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 1.8584 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 2.7605 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 3.9086 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1770 3.3244 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 1.9702 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 1.2190 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 0.9842 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 -0.4052 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -0.4685 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 3.6504 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 3.4584 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 3.0841 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 -2.3968 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 -1.2250 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6337 -2.4349 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4732 -3.3935 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1407 -3.4432 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 -3.1261 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6088 -4.2824 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4250 0.1050 4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 1.7349 3.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1812 1.1990 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
4.3 InChlKey
DAXYUDFNWXHGBE-KAXDATADSA-N
4.4 Canonical SMILES
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
4.5 lsomeric SMILES
CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
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
