3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
1.3505 0.7244 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -1.1519 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 -0.9272 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 -2.6076 -0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 1.5335 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 1.2647 -0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -2.7364 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 2.9909 1.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 1.4434 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0385 -3.9835 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3670 1.0881 -1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0755 2.8861 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 -0.6042 -0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5191 -1.1827 -0.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7526 0.9118 -0.0108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3606 -0.6994 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5479 1.2578 0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9893 -0.7402 0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8649 0.1694 -0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3507 2.7620 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7606 -1.9686 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1128 0.7506 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3293 -2.8791 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 1.6979 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -1.0774 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -0.9190 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 1.2931 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 -1.1392 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 0.8145 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 -0.1665 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 -0.3616 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -1.6418 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 3.2441 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 3.2396 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -0.0511 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -0.5418 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -2.8945 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 2.4773 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -3.2942 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -2.3425 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 0.8927 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1649 -3.0601 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 2.6003 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 1.6823 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -3.6264 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 1.7099 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 15 1 0 0 0 0
5 38 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 20 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 44 1 0 0 0 0
10 23 1 0 0 0 0
10 45 1 0 0 0 0
11 24 1 0 0 0 0
11 46 1 0 0 0 0
12 24 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
4.2 InChl
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
4.3 InChlKey
JYTUSYBCFIZPBE-AMTLMPIISA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)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
