3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
0.1863 -1.7129 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 1.1573 -1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -0.3096 0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 0.8940 2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -1.8457 -1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 0.1702 0.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 0.9306 -0.3518 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0647 0.7280 0.8980 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7007 -0.2758 -0.6230 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7280 -0.6548 0.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9383 -1.6008 -0.5342 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0111 -0.7738 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8606 2.3090 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 0.8676 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1737 0.1168 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 1.8382 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 1.4940 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -0.1976 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 -0.8157 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 -2.4070 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 -1.7884 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 -0.6022 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 1.8126 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 -2.8096 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 3.1233 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 2.0700 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 2.6693 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 1.2213 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5264 0.6213 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 1.6571 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 0.3531 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 0.8621 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 -0.8715 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 25 1 0 0 0 0
13 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
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)oxane-2,5-diol
4.2 InChl
InChI=1S/C9H18O6/c1-12-4-5-6(10)7(13-2)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
4.3 InChlKey
LXJBARMBDDODTG-SYHAXYEDSA-N
4.4 Canonical SMILES
COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)OC)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
