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
0.0481 0.6662 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 -2.7819 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 2.8270 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4325 0.0067 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 -2.2078 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 0.0669 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 2.5239 -0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -3.1336 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 0.5088 -2.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3389 0.9750 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8700 -0.8211 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 0.4521 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -0.4331 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -1.7118 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 -1.9915 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -0.0634 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1261 1.5781 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -0.9788 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 0.1489 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 1.4249 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 0.1717 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 0.0518 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 0.5204 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 0.4003 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 0.6346 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -3.5335 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 3.4665 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 -0.0132 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 1.2457 2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -0.1296 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8246 0.7027 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -2.9087 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 2.2288 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3708 -4.3397 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 -2.9182 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -4.0072 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 3.7965 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 4.3435 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 2.7986 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -0.8784 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1912 -0.0933 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 0.9095 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 0.9505 3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 1.9171 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 1.7720 3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 0.3115 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 1.0077 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 15 2 0 0 0 0
9 24 1 0 0 0 0
9 46 1 0 0 0 0
10 25 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 31 1 0 0 0 0
24 25 2 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O10/c1-25-10-6-9(21)8(20)5-7(10)15-18(27-3)13(23)11-12(22)17(26-2)14(24)19(28-4)16(11)29-15/h5-6,20-22,24H,1-4H3
4.3 InChlKey
SPLZFXSWDGSNFD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)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
