3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.1732 0.8660 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 4.4840 -0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 3.1384 -1.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 -1.6097 -0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 -3.1231 -0.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 1.0411 1.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9376 2.5065 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 3.0728 -0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6966 2.7917 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2144 0.0864 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4336 1.3110 -0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8658 -1.3619 0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8520 -2.3248 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 1.0762 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 -3.7150 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 0.2479 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -2.8790 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 -3.9698 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -0.0197 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 0.8785 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 -1.1714 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3153 0.6252 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 -1.4248 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 -0.5265 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9850 0.7802 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 3.0952 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0192 2.6435 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5942 2.6587 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2626 3.4339 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 0.3267 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 0.2219 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.7135 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 -1.5182 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 -2.2384 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -2.1086 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 1.6038 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 4.6415 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4527 2.5779 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 -4.5349 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -0.2895 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -4.9849 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 1.7977 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -1.8833 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 1.3267 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6286 -2.3217 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9643 -0.7234 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 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)-2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-[(E)-2-phenylethenyl]oxan-2-yl]methyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C19H22O5/c20-16-12-15(11-14-7-4-8-18(21)24-14)23-17(19(16)22)10-9-13-5-2-1-3-6-13/h1-6,8-10,14-17,19-20,22H,7,11-12H2/b10-9+/t14-,15-,16-,17-,19+/m1/s1
4.3 InChlKey
JKIRIPQYXPLBKK-VSNJVWGFSA-N
4.4 Canonical SMILES
C1C=CC(=O)O[C@H]1C[C@@H]2C[C@H]([C@@H]([C@H](O2)/C=C/C3=CC=CC=C3)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
