3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.1825 -0.3300 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 1.0618 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7306 1.2132 0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -1.2979 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 1.5118 2.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9882 -2.5287 -2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 -1.3816 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 0.3103 0.8498 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6051 -0.4061 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3293 1.0905 1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3070 -1.1972 -0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1010 0.2287 0.7878 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2136 -1.8255 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 0.4625 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 0.8989 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 2.0308 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 -0.5971 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 0.2758 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8906 -1.2201 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 1.6036 -2.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 3.2330 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -0.7836 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -2.3531 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -0.3990 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 0.3271 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 1.9994 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -2.0031 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 -0.5755 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2162 -1.0548 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 -2.5251 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5905 1.8682 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -1.9609 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 0.7184 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 2.4045 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -0.9273 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 0.6084 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 -2.9144 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 1.2980 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 2.4308 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 0.7623 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 2.9947 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7354 3.5632 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 4.0771 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -3.2599 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2304 -2.1068 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 -2.5809 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3553 -0.9471 -0.7651 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 37 1 0 0 0 0
7 22 1 0 0 0 0
7 47 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 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H24O7/c1-7(2)9-5-10(18)8(3)4-11(9)22-16-15(21)14(20)13(19)12(6-17)23-16/h4-5,7,12-21H,6H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
KSNLTHGWURXRJK-IBEHDNSVSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1O)C(C)C)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC(=C(C=C1O)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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
