3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.4958 0.6496 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 -1.0873 -0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5849 -1.9898 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 0.7392 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -2.9032 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 3.3448 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 2.2294 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 -2.4236 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 -1.1833 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8002 0.2707 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2181 -1.6549 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5619 1.1567 0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0753 -0.6508 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8334 2.5899 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -0.7585 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 0.5798 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -1.7644 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 0.9152 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -0.0892 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -1.4290 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 0.2703 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 3.1884 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -1.3176 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 0.3264 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -1.8310 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 1.1857 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -0.6203 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 2.6342 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 3.0569 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 -1.6569 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 0.7004 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -2.7673 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 2.9337 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 1.3219 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -2.8078 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 -0.1503 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 1.3507 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 -0.1028 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 -2.0636 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 3.1507 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 3.0989 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 4.1786 0.0224 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 30 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methoxy-4-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O8/c1-6-8(16)3-7(4-9(6)20-2)21-14-13(19)12(18)11(17)10(5-15)22-14/h3-4,10-19H,5H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
WTMGLHDWVJDFJD-RKQHYHRCSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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
