3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.1662 0.2090 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 2.1253 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 3.1588 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5134 -0.0845 -1.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -1.9250 0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 -3.0553 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 1.0020 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2358 2.3099 -0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5506 0.1797 0.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0822 3.0116 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 0.9305 0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6821 -1.1484 0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2069 0.0339 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 -1.9363 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 0.1296 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -0.8942 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 -0.6989 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -1.7227 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 -1.6249 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3976 1.2153 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2503 2.1055 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4638 0.7582 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 3.3810 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 3.8874 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 1.1779 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -0.9693 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 2.7931 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -0.4563 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -1.4385 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 0.8485 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 -0.9821 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.0919 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 -0.6224 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 -2.4418 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -2.2694 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propanal
4.2 InChl
InChI=1S/C13H16O6/c14-6-9(15)11(17)12-10(16)7-18-13(19-12)8-4-2-1-3-5-8/h1-6,9-13,15-17H,7H2/t9-,10+,11+,12+,13?/m0/s1
4.3 InChlKey
XTVRQMKOKFFGDZ-ZLUZDFLPSA-N
4.4 Canonical SMILES
C1C(C(OC(O1)C2=CC=CC=C2)C(C(C=O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H](OC(O1)C2=CC=CC=C2)[C@@H]([C@H](C=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
