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
-1.6509 -1.4904 -2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 2.0391 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 0.7540 -2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 0.9534 2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 -2.1604 0.5967 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.9901 0.3820 -1.7591 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -0.7508 0.7036 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1474 -0.7929 0.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2973 0.1614 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -2.1571 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 -0.0772 0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0689 -1.5848 0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4617 -2.9144 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -2.4201 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 0.3794 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 -0.7207 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -2.1188 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 1.0272 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 0.7930 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 0.8514 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 -3.5702 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 2.1452 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 1.2580 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 1.1466 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 1.9825 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6318 2.6241 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8163 2.5332 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5063 1.7274 -3.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 -0.4665 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 1.2108 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 -0.1111 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -2.7157 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 -2.0636 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 0.2230 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -1.7114 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 -2.9103 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 -3.9539 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 -3.4895 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 -2.1470 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -1.5600 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -2.0133 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 0.6798 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 0.3623 2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5647 -3.7488 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -4.2423 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -3.8598 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 2.6370 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 1.7634 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 2.3717 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 3.5016 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 1.7005 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4472 3.1622 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 3.1399 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3852 1.8129 -3.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 2.7017 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 1.4038 -3.7972 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'S,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-/m1/s1
4.3 InChlKey
DAXYUDFNWXHGBE-XYEDMTIPSA-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
