3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.6884 0.4526 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 2.4320 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 1.8473 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8855 -2.8080 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 -0.7700 -0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3630 -3.4782 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -1.2244 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 0.1000 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 1.1341 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -1.5250 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 -0.5537 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 0.8381 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -2.2950 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 -0.4885 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -1.8636 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -0.0644 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -0.8450 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 1.1813 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3487 -0.3828 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 1.6433 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 0.8612 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 3.1128 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 2.6957 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 -2.6476 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -1.8094 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 1.8080 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -2.7935 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 -0.9892 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9231 2.6113 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 0.0687 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6927 1.2214 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 3.1562 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 2.6201 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 4.1342 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 3.6086 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 2.9801 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4063 2.1950 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
15 24 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-7,8-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-16-14(20)13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(16)22-2/h3-8,19-20H,1-2H3
4.3 InChlKey
HVTJLUHYOBNEKD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3)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
