3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-0.8880 -2.0853 -0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 0.1800 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 1.4826 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5251 -0.2572 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -2.3647 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 -4.6595 0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5648 4.3362 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 2.2269 1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -1.0984 1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -0.3861 -0.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8370 0.1127 -0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2996 -1.9093 -0.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1067 -2.5915 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7202 -0.6899 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8511 2.5775 -0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7901 1.3757 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 2.4045 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -4.1004 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 2.9924 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -0.5285 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8574 -0.0105 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 -0.3012 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3674 0.2629 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 0.0024 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9071 0.6120 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7468 2.1297 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1780 0.2874 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 -0.1079 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 0.0215 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -2.1698 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -2.4065 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 -0.4880 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 3.4073 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3123 1.1579 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 1.6209 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 2.1240 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 3.3649 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 -4.3396 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -4.5591 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4947 -2.1533 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 1.0709 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -0.4883 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 -1.3841 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1354 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -0.1866 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 1.3370 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -5.6190 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7874 -1.0811 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5272 0.3984 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0240 0.1984 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 4.6240 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9897 2.4028 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4742 2.5810 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 2.5912 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3162 -0.7961 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1313 0.6968 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0620 0.7030 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 19 1 0 0 0 0
7 51 1 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5aR,6S,8R,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-6-(6-methylheptanoyloxy)-2,3,4,5a,6,8,9,9a-octahydropyrano[3,4-b][1,4]dioxepine-3-carboxylic acid
4.2 InChl
InChI=1S/C18H30O9/c1-10(2)5-3-4-6-13(20)27-18-16-15(14(21)12(7-19)26-18)24-8-11(9-25-16)17(22)23/h10-12,14-16,18-19,21H,3-9H2,1-2H3,(H,22,23)/t11-,12-,14-,15+,16-,18+/m1/s1
4.3 InChlKey
RQVIOHJGPCAFPM-FPCYRJFJSA-N
4.4 Canonical SMILES
CC(C)CCCCC(=O)O[C@H]1[C@H]2[C@H]([C@@H]([C@H](O1)CO)O)OC[C@H](CO2)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
