3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-3.1207 -2.2679 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7635 3.9133 1.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 0.2013 2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2093 -2.4294 -1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -2.0611 2.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 -2.0519 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 1.4599 -1.8609 N 0 0 1 0 0 0 0 0 0 0 0 0
2.2259 2.1487 1.6589 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 1.6587 -0.4180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9452 1.9490 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1228 0.4783 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 0.1925 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6087 0.2492 0.0180 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2471 2.6952 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 1.3944 -2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0295 2.5723 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8623 0.7681 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -1.1972 -2.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2635 2.8286 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -1.0180 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 0.9444 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 -0.3614 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6087 -1.3667 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 -2.1259 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 0.0247 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 -1.0497 2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -1.3093 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 -1.1180 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 0.3339 3.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 -3.5615 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 -1.8945 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 2.5583 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 0.6783 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -0.4377 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 0.2776 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 1.1122 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 2.2500 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 3.7524 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 1.3231 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 2.3154 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 3.5077 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 2.3732 -3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3229 -1.3688 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 2.4838 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -0.5112 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -0.7100 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4023 -2.3997 -3.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 -1.1647 -3.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 -3.0411 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 0.1834 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 1.3793 4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.0654 4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9824 -0.2911 4.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -3.3247 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 -3.8951 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6809 -4.3720 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3690 -0.9501 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.9311 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 -2.7181 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 16 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 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 25 2 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
27 28 2 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5aS,6S,10aS)-5',6'-dimethoxy-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/C23H28N2O6/c1-12-14-10-25-6-5-23(20(25)7-13(14)15(11-31-12)21(26)30-4)16-8-18(28-2)19(29-3)9-17(16)24-22(23)27/h8-9,11-14,20H,5-7,10H2,1-4H3,(H,24,27)/t12-,13-,14-,20-,23-/m0/s1
4.3 InChlKey
QIZNWMMOECVGAP-XRWSZIPKSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC(=C(C=C5NC4=O)OC)OC
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
