3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.0994 -0.7389 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 2.6769 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5817 -0.0864 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4592 -2.5843 -0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9898 2.1058 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 3.0230 0.3794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -1.4807 1.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 -1.0105 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 0.7738 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 0.7331 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4532 -0.5268 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 0.3468 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 1.6139 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 -0.0188 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 1.8916 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 0.8894 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 -1.6411 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -0.2265 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 -1.4893 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7290 -0.9148 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.5469 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 0.2164 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -1.2450 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 -0.6796 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 2.8830 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2333 0.1680 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -3.2925 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6868 -1.9334 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 -2.6253 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 1.2393 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 -1.9463 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 2.7990 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 3.7419 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 2.0191 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 3.1151 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -2.0722 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3064 0.2597 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -0.6603 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8748 1.1039 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -4.1315 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -2.6432 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -3.6861 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5338 1.3678 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7520 -2.0815 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -2.9133 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6142 -1.5285 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 15 2 0 0 0 0
7 20 1 0 0 0 0
7 36 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
9 22 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 31 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O9/c1-24-11-6-9(20)8(5-10(11)21)17-19(27-4)16(23)14-12(28-17)7-13(25-2)18(26-3)15(14)22/h5-7,20-22H,1-4H3
4.3 InChlKey
KMDMMDZJQFJXCU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)O)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)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
