3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.3870 0.9453 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 -1.3861 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 3.1411 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -2.4952 -1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5171 -1.9826 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6607 0.5372 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 0.8658 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -0.2674 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 0.8688 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -0.2790 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 0.8776 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 2.0133 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 2.0209 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 0.4265 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -1.4581 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1525 -0.1782 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 -0.1932 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6567 -1.3353 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8308 -0.6333 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 0.0056 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9057 -0.5188 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 -1.0843 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 1.2708 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4439 -2.0510 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -0.9100 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5391 1.4450 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 0.3546 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 0.2585 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 1.8697 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2187 2.9158 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 0.6453 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -2.2031 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9199 -0.5523 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5485 0.0467 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 -1.5909 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9644 -0.2592 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5584 0.0277 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9644 -2.0757 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 2.1371 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 -2.7730 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9358 -2.3280 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 -2.1416 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 -1.4196 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 2.9142 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 2.4321 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -2.7743 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0509 -0.3210 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 15 2 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-3-methylpent-2-enyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O6/c1-3-11(2)4-6-13-15(23)9-19-20(21(13)26)17(25)10-18(27-19)12-5-7-14(22)16(24)8-12/h4-5,7-10,22-24,26H,3,6H2,1-2H3/b11-4+
4.3 InChlKey
ZLWRESLPIXVSSX-NYYWCZLTSA-N
4.4 Canonical SMILES
CCC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
4.5 lsomeric SMILES
CC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)/C
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
