3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-3.8462 0.6581 -1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 2.7864 -2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -0.2202 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1615 0.9656 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 1.3183 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2472 -0.1620 -1.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9293 -1.8519 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 1.2210 -0.1950 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1379 2.4299 -0.9241 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2079 1.2485 -0.1216 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0052 -0.0300 -0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0933 1.1413 1.2332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4979 2.2500 -2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 3.5950 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 1.7104 1.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3724 3.1948 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 2.5324 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 -1.3857 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 -2.4677 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 -0.3104 3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 0.8528 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 -3.7701 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 -4.7999 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -4.3050 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 0.0579 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -0.2025 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -1.0034 -1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9474 -2.2397 -0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9873 -3.2139 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 0.3351 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 0.0081 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 1.7109 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 2.9299 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4074 1.2532 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5924 3.9744 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3915 4.4384 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 1.6218 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 3.4389 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 3.8181 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 2.4291 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.3403 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4454 2.8487 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -1.4070 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -1.6199 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 -2.1433 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -1.3600 3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 0.2716 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -0.0143 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 -5.2613 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -4.3578 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4848 -5.5829 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -4.4966 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -3.6478 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -5.2517 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -0.3068 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 0.1788 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 -1.3303 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4876 -2.7497 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7951 0.5932 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -2.7839 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -4.1121 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1903 -3.5195 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3737 -2.6596 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 21 2 0 0 0 0
6 27 1 0 0 0 0
6 59 1 0 0 0 0
7 28 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,5R,6S)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E,4R,5S)-4,5-dihydroxyhex-2-enoate
4.2 InChl
InChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14-,15+,16-,17-,19-,20-,21-,22+/m0/s1
4.3 InChlKey
PBVLBMJXKARLBU-HMEWBVIMSA-N
4.4 Canonical SMILES
C[C@@H]([C@@H](/C=C/C(=O)O[C@H]1CC[C@@]2(CO2)[C@@H]([C@H]1OC)[C@@]3([C@@H](O3)CC=C(C)C)C)O)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
