3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
2.6591 -0.7422 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 0.8248 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 2.2116 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 -0.5015 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 2.7919 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 -3.4185 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4527 -0.3502 -1.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 1.2703 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9157 -0.1243 0.7988 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2219 1.6197 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0263 -1.1509 0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4197 0.4870 -0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1292 -2.5277 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 0.0925 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 0.4975 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 -0.2836 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6599 0.2249 -0.8065 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3094 -0.1165 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 -1.7657 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5491 0.6902 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8029 0.2456 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9229 1.2202 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 -1.1953 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 1.3536 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6990 -0.1052 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 1.8553 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -1.2533 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 0.3863 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 -2.4931 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1512 -2.9162 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 2.1739 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 -0.5347 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 2.6036 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 0.3439 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -0.9757 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -4.2862 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 1.5609 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6769 1.3121 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 0.1112 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 -1.1896 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 -1.9723 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -2.1850 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9447 -2.3219 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 1.7660 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 -0.1052 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3837 1.0248 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6911 1.1225 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5808 2.2605 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0193 -1.3482 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6199 -1.4746 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 -1.8938 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1
4.3 InChlKey
PBPYEEMQIFDGSQ-MOIFMYGASA-N
4.4 Canonical SMILES
CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C
4.5 lsomeric SMILES
CC(=CC[C@@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C
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
