3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.6230 -0.9191 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0094 0.6029 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 1.9695 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 -0.4972 1.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 2.7333 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9810 -3.4277 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -1.9571 -1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 2.5233 0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0530 -0.4436 0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5029 1.1927 0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9177 -0.2775 0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1919 1.4289 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7507 -1.1875 0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 0.4084 -0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1047 -2.6621 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 0.2891 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -1.0006 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.2598 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -1.3215 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 0.9389 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 -0.3519 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 -0.6948 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -2.0725 -2.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 3.4665 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 1.5360 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -0.5154 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3633 1.4006 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -1.0243 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 0.5646 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -2.9019 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -2.9499 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 1.7871 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 -0.2955 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 2.7756 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 -3.1639 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 -2.3290 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 1.6988 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -0.0962 2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 -1.7500 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -2.8705 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 -2.3338 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0060 -1.1392 -3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 4.4216 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 3.1362 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 3.6101 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 -0.6778 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 46 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
4.3 InChlKey
RWIINOLFQCPJMH-VVSAWPALSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CO
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
