3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
1.7804 0.7834 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 -0.2255 -0.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 -2.8563 -0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 -0.5219 0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -2.7165 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 0.4539 1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 3.1748 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2574 -0.2829 -1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 -2.0582 0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 1.3922 -2.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -1.7291 0.2551 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8519 -0.4631 -0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6349 -1.6466 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0611 0.7877 0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9725 -0.3236 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9563 0.9931 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3117 0.7100 0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7668 2.0741 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -0.4941 -0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4619 -0.7383 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1464 1.7892 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 0.2384 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 1.6594 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -1.9194 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -0.4410 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 -1.7710 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 0.8233 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -0.2911 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 1.6204 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 1.5974 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 2.1196 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 2.1622 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -1.4063 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -2.7112 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 -2.6189 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8848 -0.4996 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 -0.7242 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 2.7904 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 0.1355 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 1.2752 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 0.0283 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 3.9817 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 -1.0865 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 1.4073 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 2.3483 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.1486 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -2.2275 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 23 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 20 1 0 0 0 0
9 47 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 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 18 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 21 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 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5R)-4,5-dihydroxy-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
4.2 InChl
InChI=1S/C13H24O10/c1-5(16)8(17)12(21-2)7(4-15)23-13-11(20)10(19)9(18)6(3-14)22-13/h4-14,16-20H,3H2,1-2H3/t5-,6-,7+,8-,9-,10+,11-,12+,13+/m1/s1
4.3 InChlKey
SSUDMFCVNSOFTC-JQLMQTADSA-N
4.4 Canonical SMILES
C[C@H]([C@H]([C@H]([C@H](C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O)O
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
