3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.1932 0.7009 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 -2.6594 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 2.2668 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9615 2.7543 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -2.4088 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 -3.1855 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 1.0391 -2.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0603 1.4113 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -0.9055 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 0.4011 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -0.3417 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3882 -1.6451 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -2.0171 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 0.1178 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 1.4726 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 -1.1513 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 1.2314 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -0.0779 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 0.3657 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 0.3044 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 0.7998 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 0.7385 1.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 0.9864 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -2.9988 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 2.8013 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 -0.2616 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 0.2339 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2062 0.1158 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 0.8820 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9892 2.7285 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 -3.0703 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2031 -2.1725 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 -3.3551 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -3.8188 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1977 3.1909 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7682 3.6234 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5700 2.0370 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 1.6433 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 1.2087 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 13 2 0 0 0 0
7 21 1 0 0 0 0
7 38 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-11-6-10(20)12-14(22)17(24-2)15(25-16(12)13(11)21)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
4.3 InChlKey
GZLICDZZLZMPPI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)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
