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
-0.2323 0.9737 -0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 -0.6870 -1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 -0.9070 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 3.1398 -0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4200 -0.8052 -2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 2.1845 1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6683 1.4163 -1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 1.6499 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 -1.0546 2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 -1.9457 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 -3.3231 -0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 0.8649 -1.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0157 1.8240 -0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4145 0.7083 -1.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5196 1.3967 0.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5800 1.5116 -0.4785 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0022 0.9661 0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2579 -0.5405 0.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4151 -0.5844 -1.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9310 -0.0808 0.7395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0536 -1.2492 0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3096 -0.5788 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 -2.7352 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 -2.1444 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 1.1543 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 1.8547 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 1.0214 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 1.5792 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 2.5714 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 1.1764 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 -0.7292 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5910 -1.2657 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -0.2240 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -1.1635 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -0.5015 2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 -0.0282 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 -2.8809 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -3.2524 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 3.7245 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 2.0698 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 2.0326 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 1.3567 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -1.9410 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 -2.8512 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 -2.3603 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.2751 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -2.2439 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 -4.2655 -0.7602 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 21 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 42 1 0 0 0 0
9 18 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 47 1 0 0 0 0
11 23 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 15 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 20 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 18 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 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 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 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H24O11/c1-21-13-11(9(19)7(17)5(3-15)23-13)24-12-10(20)8(18)6(16)4(2-14)22-12/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10+,11+,12-,13+/m1/s1
4.3 InChlKey
YUAFWDJFJCEDHL-DZRUFMBTSA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)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
