3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.2382 -0.8005 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 0.7315 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 -0.7001 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 1.9834 -1.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -2.7123 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 -1.5165 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 2.2417 -1.5737 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 1.1630 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 0.7712 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5366 -3.3105 1.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 2.8651 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 -0.2132 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4400 0.9076 -1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4004 -0.6532 0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9706 -1.2894 0.0397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5743 -1.3060 -0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8855 -1.0516 0.0293 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7993 1.4044 -0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0600 0.4348 0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8136 0.9629 1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7526 0.2401 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5002 -2.3593 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 2.4613 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -0.2543 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 0.2254 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 0.5812 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 -1.1654 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 -1.7846 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6426 -0.9467 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9028 -1.6287 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 2.0182 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 0.5916 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 0.4404 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -0.2541 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -1.9340 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 -2.8833 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 3.0410 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 2.7066 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 1.6404 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -2.8425 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -2.4566 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 2.5302 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3954 1.1647 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 -2.8371 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9537 2.6312 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8012 0.2168 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -0.9168 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 -0.8305 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 41 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 22 1 0 0 0 0
10 44 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 15 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 22 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
4.3 InChlKey
FHNIYFZSHCGBPP-ABBMIVAOSA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
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
