3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.5407 -0.9218 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 1.1735 0.9681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 0.4426 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 -2.0187 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 2.3294 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 -3.3549 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 3.7512 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 4.1495 -0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 0.1478 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8966 -1.3555 -0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0836 0.9465 0.6083 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4522 -1.6748 -0.4304 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6849 0.4864 0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1120 -3.1491 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.3880 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 0.2963 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 2.6842 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 0.5008 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 2.8887 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -0.6667 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 1.7971 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 -1.1840 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 -2.4021 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 -2.7404 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -3.5141 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2442 0.4664 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -1.7040 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 0.8626 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 -1.4228 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 0.7299 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 -3.4357 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -3.7913 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3861 0.1582 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -1.7472 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 2.4280 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -4.2967 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.7192 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 -0.3747 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6327 -1.4429 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9418 1.9562 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 -0.4692 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 3.4178 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 4.0969 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9947 -1.9101 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -2.9946 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 -3.5978 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -4.3693 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 -3.2364 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 -3.8422 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-5-(3-methylbut-2-enyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H24O8/c1-8(2)3-4-9-5-10(19)13(20)11(6-9)24-17-16(23)15(22)14(21)12(7-18)25-17/h3,5-6,12,14-23H,4,7H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
FIMKHSBSARDIIL-USACIQFYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)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
