3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
3.0893 -1.8185 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5652 0.8588 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 0.8619 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -1.6983 0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 -2.7066 -0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 0.5161 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 0.3007 -0.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1705 1.0584 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 1.0672 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -1.1375 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 0.2201 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 2.0997 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -1.1089 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 2.0102 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 0.9328 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 1.2385 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 -0.3929 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -1.4130 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 0.2185 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 -1.1073 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 0.2288 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 1.3283 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 1.9959 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 2.8872 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 -1.7893 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 2.7737 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4745 2.2720 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -0.6470 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 1.8137 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 -1.8975 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -3.2784 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 1.4786 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-[(Z)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-5-hydroxy-3,4-dihydropyran-2-one
4.2 InChl
InChI=1S/C14H12O6/c15-9-3-8(4-10(16)5-9)1-2-13(18)12-6-11(17)7-20-14(12)19/h1-5,7,12,15-17H,6H2/b2-1-/t12-/m1/s1
4.3 InChlKey
QTRTXOAPDVHYMO-UDSFMNFJSA-N
4.4 Canonical SMILES
C1[C@@H](C(=O)OC=C1O)C(=O)/C=C\C2=CC(=CC(=C2)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
