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
1.2586 -0.1139 -0.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 1.9071 0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 0.7409 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 -1.3131 -0.4119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 2.8732 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 -2.1967 -2.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 0.2576 -0.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 0.7196 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5219 -0.7312 0.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5284 1.4792 0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4339 -0.7946 -1.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4830 1.2748 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0273 -2.2285 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 1.7364 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9902 2.4213 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 1.8745 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 0.3967 -0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3328 -0.3561 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 2.7578 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -1.8449 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 -2.6468 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 -2.0824 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -4.1310 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 1.2259 -0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -1.2946 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 1.1690 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7761 -0.3206 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 1.7484 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -2.7271 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 -2.8078 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1722 0.2852 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9892 -0.8461 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 3.1708 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 2.1984 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 0.6737 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7657 -3.1179 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 3.4959 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 -0.0525 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 -0.1782 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.0325 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 2.8136 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 3.7821 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 2.3663 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 -2.3051 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9083 0.6602 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 -2.0421 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -1.0886 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 -2.7162 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 -4.4945 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 -4.6604 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 -4.3903 0.1001 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-[(2Z,4R)-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-/m1/s1
4.3 InChlKey
PBPYEEMQIFDGSQ-NYNIONOHSA-N
4.4 Canonical 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
4.5 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
