3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-0.5763 -0.4900 -1.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 -0.1562 -1.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 -1.0269 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9581 -3.0168 -0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 2.2596 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 2.6198 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 1.0170 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 0.3034 1.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5195 1.9827 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 0.4265 1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 -2.8408 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -1.0625 -0.7551 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6460 -0.0045 -0.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1843 -2.1019 -1.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5222 0.0108 -0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2753 1.2017 -1.0554 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3702 1.6873 -0.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2340 0.5254 0.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3558 -0.6125 0.9169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4688 -0.1666 0.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1173 -1.2772 -2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 0.5962 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -1.8392 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 2.7709 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.8065 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 -1.5104 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 1.0055 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -2.6690 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 0.3565 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 0.9358 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 2.2394 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 0.1677 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7903 -0.2893 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -1.2237 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -1.8254 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -0.8765 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 0.2321 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7073 -2.2436 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8950 -1.6049 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -3.5017 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 2.5071 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.1554 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 1.2981 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 -0.2842 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -3.6124 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 2.3932 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 2.7887 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 3.7945 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -0.8202 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9133 -0.8965 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 -1.6571 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
10 22 1 0 0 0 0
10 25 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8+,9-,10+,11+,12-,14+/m1/s1
4.3 InChlKey
ZIWAHEUMIYTNAM-KKDJTKEGSA-N
4.4 Canonical SMILES
COC([C@H]([C@@H]1[C@H]([C@@H](CO1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)OC
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
