3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
1.1299 -1.1257 -0.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -0.0874 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 2.4200 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 -0.0999 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 1.5779 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 1.1814 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2696 0.0481 -0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1552 1.2266 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5429 -1.2723 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5651 -0.1510 0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0076 -2.3854 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 -1.1514 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -1.0389 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 -1.1443 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0308 -0.1776 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 1.1306 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8387 1.0494 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.0426 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 0.3028 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 1.9988 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 -1.6000 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -0.4205 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -2.1289 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 -2.5861 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -3.3100 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 3.1219 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7238 -0.3294 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 0.8204 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -2.1139 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 -1.0980 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4913 -1.8602 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -0.1171 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -2.0672 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2880 -0.3484 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 1.4971 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 1.8857 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5751 0.7466 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1389 2.0274 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 0.3314 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(Z)-hex-3-enoxy]-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H22O5/c1-3-4-5-6-7-16-12-11(15)10(14)9(13)8(2)17-12/h4-5,8-15H,3,6-7H2,1-2H3/b5-4-/t8-,9-,10+,11+,12-/m0/s1
4.3 InChlKey
WISRVXNPTCBHAD-DVHCVQQTSA-N
4.4 Canonical SMILES
CC/C=C\CCO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)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
