3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
0.0427 0.8244 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2522 -1.7082 -0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -2.7004 -0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -2.9848 1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 -1.2729 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 1.2068 2.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 0.6428 -3.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -1.4970 -3.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 3.0910 2.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -1.7033 -0.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6301 -0.9213 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 -2.0710 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 -1.0629 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 0.3458 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 -1.4619 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 1.0676 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8359 -1.6627 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 -2.8156 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7486 -0.7376 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3939 0.5301 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -2.0162 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9127 -2.7451 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6665 -0.7030 -3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 -3.1606 1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 2.4016 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 2.0779 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4172 2.8701 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -2.3254 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6804 2.4971 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 2.7984 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 2.5918 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 1.1334 -4.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 3.1944 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2095 2.9877 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 3.2889 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -2.6769 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -1.7504 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1961 -0.1483 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 -1.0885 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 -3.1408 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 -3.7359 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 3.8527 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -3.0634 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5728 -1.5529 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 -2.7710 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 -2.2414 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 2.0684 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4921 2.7251 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1791 2.3626 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 2.2136 -4.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 0.9404 -3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 0.6710 -5.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7190 3.4275 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 3.0615 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1911 3.5967 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 46 1 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
8 23 2 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 34 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-(1,3-benzodioxol-5-yl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
4.2 InChl
InChI=1S/C26H20O9/c1-32-20(28)10-15(14-7-8-17-19(9-14)34-12-33-17)21-23(29)25(31)24(30)22-16(27)11-18(35-26(21)22)13-5-3-2-4-6-13/h2-9,11,15,29-31H,10,12H2,1H3
4.3 InChlKey
FDKMJGFXLYHKAK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC(C1=CC2=C(C=C1)OCO2)C3=C4C(=C(C(=C3O)O)O)C(=O)C=C(O4)C5=CC=CC=C5
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
