3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
0.6801 -2.1470 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -2.4952 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 0.8474 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 0.9100 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 2.8360 -0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 3.1023 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7953 2.3128 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 -1.7501 -1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 -2.5181 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -0.6982 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 0.4199 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -2.0771 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0788 0.1659 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -0.5346 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -1.0775 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 1.6955 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 0.7408 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 1.8536 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 1.1973 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -1.4038 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -0.4566 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -1.6858 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 -0.6609 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 1.0305 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 0.3006 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5980 0.0923 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -2.7856 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -2.4125 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -3.4649 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 3.4763 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 3.7472 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 -1.6545 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 1.1325 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 1.9214 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0570 0.1401 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -2.5246 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 1.3049 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 0.3053 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0408 0.7709 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8626 -0.9325 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 19 2 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 22 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
20 21 2 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
23 25 2 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6,9,10-trihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carboxylic acid
4.2 InChl
InChI=1S/C17H14O9/c1-3-4-6-5-7-8(16(22)25-6)9-10(17(23)26-7)11(15(20)21)14(24-2)13(19)12(9)18/h3-5,17-19,23H,1-2H3,(H,20,21)/b4-3+/t17-/m1/s1
4.3 InChlKey
ZFHFTSQJDRLEMK-REMYHPOOSA-N
4.4 Canonical SMILES
C/C=C/C1=CC2=C(C3=C([C@@H](O2)O)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1
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
