3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
4.6807 0.3622 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 1.5069 -2.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 -3.0841 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -3.0696 -1.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 2.2328 0.1472 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.9408 -0.0816 -1.8797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 0.9194 0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8591 1.1268 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4063 -0.2036 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 1.2874 0.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8267 -0.1326 0.3916 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1653 2.5981 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 2.3665 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 3.2015 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 0.1461 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 1.3139 0.6513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9779 0.9117 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 -1.1546 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4658 -0.5311 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 -0.1412 1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 2.6704 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -0.8529 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 -1.4999 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4098 -2.5367 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -1.1189 1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 -1.7926 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -4.4442 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4917 0.7513 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 -0.1208 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 -1.1718 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 1.4461 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -0.2854 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 2.6997 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 3.1416 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 2.2752 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 3.3617 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 4.1906 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 3.3008 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.0457 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -0.4338 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 0.3741 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 2.9960 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 2.6056 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 3.4383 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -1.5445 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 -2.0171 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -1.3619 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 -2.5485 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -4.7629 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -4.5246 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3196 -5.0865 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 24 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 17 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
4.2 InChl
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m0/s1
4.3 InChlKey
JMIAZDVHNCCPDM-KFOYCVDSSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
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
