3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.5866 0.6184 -0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 0.2423 -0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 2.5126 0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 -1.9794 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 0.5182 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 -2.0038 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 -3.0295 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 2.6554 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -0.7429 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 -0.5008 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 -0.2337 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9509 0.4753 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 -1.9304 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 -1.7246 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -0.8297 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -1.2395 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 1.0262 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 1.6170 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 0.3138 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 1.2786 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -0.9873 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 0.2718 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1006 1.5345 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7815 0.4688 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 3.4848 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -2.8275 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 1.0115 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 -2.5923 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 -2.2245 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3990 1.7761 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 2.5688 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 -2.7215 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 2.4125 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 3.7236 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4200 3.1882 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 4.4052 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9378 -3.5604 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -3.3613 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 -2.2468 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5169 -0.2988 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8565 0.4123 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5497 1.4619 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3712 1.1589 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8505 1.9722 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1611 0.2899 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 13 2 0 0 0 0
8 23 1 0 0 0 0
8 33 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 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 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 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 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-14-5-9(6-15(24-2)19(14)26-4)12-7-10(20)16-13(27-12)8-11(21)18(25-3)17(16)22/h5-8,21-22H,1-4H3
4.3 InChlKey
ZHESTCBHMHKZNL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)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
