3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
0.4267 1.9276 -0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0196 -1.6939 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -1.0375 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 1.2658 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 -0.1580 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -0.0352 -0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5622 0.6033 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1708 -0.3674 -0.7385 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0556 0.2712 0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6686 -0.0462 -0.9153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4649 -0.0405 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 0.2498 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 2.8985 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 -2.6596 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -1.0003 2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -0.1774 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0601 0.5472 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -0.2795 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5454 0.9869 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -0.7337 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 0.8912 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1733 -0.8910 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 1.2144 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 -0.5417 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3149 1.2582 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 3.8780 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 2.9312 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 2.7270 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -2.6972 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4357 -2.4755 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 -3.6401 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -1.9929 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 -0.7844 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 -0.2821 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 -0.0390 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6842 -0.2652 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 0.7512 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 -1.0375 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2,3,4,6-tetramethoxyhexane-1,5-diol
4.2 InChl
InChI=1S/C10H22O6/c1-13-6-7(12)9(15-3)10(16-4)8(5-11)14-2/h7-12H,5-6H2,1-4H3/t7-,8+,9+,10-/m1/s1
4.3 InChlKey
JRENDKNOMRUMBT-XFWSIPNHSA-N
4.4 Canonical SMILES
COC[C@H]([C@@H]([C@@H]([C@H](CO)OC)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
