3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.1826 0.4398 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 0.1154 -1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9244 -0.4004 -1.4014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 1.9407 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -1.9875 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -1.1385 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -0.0432 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1743 1.2139 -0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0856 0.6222 -1.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1811 0.9245 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5208 -0.4208 -0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3340 0.7692 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 -1.5293 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 0.5367 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -1.7644 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4451 -0.9481 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -0.7301 -0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6721 -0.8203 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 3.2203 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 2.2481 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 1.3521 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 0.8342 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -1.2308 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 1.8394 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 0.5109 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 -1.9497 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -2.0811 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 0.9492 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 1.0763 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 -2.8300 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -1.4982 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 -1.3225 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 -1.0850 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 -0.0009 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 -1.6166 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 0.1252 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 -2.6663 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 3.6881 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 3.1795 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 3.8551 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 -1.1929 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 37 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(3aR,5R,6S,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C13H22O6/c1-16-10-9(8(15)7-14)17-12-11(10)18-13(19-12)5-3-2-4-6-13/h8-12,14-15H,2-7H2,1H3/t8-,9+,10-,11+,12+/m0/s1
4.3 InChlKey
GWIJXRQWFMLKAN-RNWYCLNJSA-N
4.4 Canonical SMILES
COC1C2C(OC1C(CO)O)OC3(O2)CCCCC3
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]2[C@H](O[C@@H]1[C@H](CO)O)OC3(O2)CCCCC3
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
