3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-3.3255 -0.2871 -2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 1.4362 3.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 -1.8641 1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -3.4682 0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -2.1875 -1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 2.3394 -0.1349 N 0 0 1 0 0 0 0 0 0 0 0 0
2.7996 -0.0276 2.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 1.3163 0.8600 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3175 1.4244 0.9049 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8386 -0.0314 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 1.2944 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3690 0.1092 0.3395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5808 2.9234 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 2.5759 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 3.5113 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 0.5408 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 0.8671 -2.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8600 0.9816 2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 -1.1578 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9420 -0.2880 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 0.4668 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 1.9542 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 -1.2672 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 -1.2114 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -2.3104 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 -0.4608 -2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -1.2936 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4782 -2.8812 2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 -3.0047 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 1.6145 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6095 -0.7616 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4103 -0.4306 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 1.4848 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 0.3496 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 3.0825 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 3.4398 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2270 3.3938 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.8958 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 4.0318 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 4.2246 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 0.6027 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 -0.5109 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 1.1053 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 2.2866 -2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 1.5649 -4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2505 2.8201 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 -2.1429 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4069 -1.8166 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -0.5347 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -2.3934 3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -3.5416 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -3.4516 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9857 -3.6564 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -3.6563 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -2.4055 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 15 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 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5aS,6S,10aS)-6'-methoxy-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/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1
4.3 InChlKey
SRKHGHLMEDVZRX-IHGKUHQXSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=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
