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
1.5571 0.6083 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 -1.6956 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 1.1217 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -1.2792 -0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -2.8116 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 3.3448 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 1.8534 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -0.2313 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -0.9487 0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8821 0.4866 0.0176 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4657 -1.5923 -0.1781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5743 1.2785 0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2434 -0.6758 -0.1232 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7288 2.6780 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.0158 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 0.2971 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -2.0628 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 0.5657 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -1.7944 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -0.4800 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 2.5867 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -0.2334 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5676 -0.9843 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2687 0.4727 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 -1.8531 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 1.3827 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -0.5694 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 2.6409 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 3.2652 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 -1.2542 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 1.1453 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -2.6010 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 2.8218 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 1.1203 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 -3.0877 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8785 -2.6139 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 2.6760 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 2.1041 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 3.5895 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0292 -1.2168 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 0.5363 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9380 -0.0126 0.1025 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 9 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 15 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 21 1 0 0 0 0
8 20 1 0 0 0 0
8 22 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 2 0 0 0 0
15 17 1 0 0 0 0
16 18 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 20 2 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 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-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O8/c1-19-8-4-3-7(5-9(8)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
ZDLZDPFUIWTENT-RKQHYHRCSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
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
