3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
1.1376 1.9599 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 0.5473 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2076 -1.8915 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -2.1108 -0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 -0.2412 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 -0.4159 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 0.4276 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 0.9187 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 -0.7325 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 0.2529 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 -1.4364 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 1.2407 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 1.6532 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3398 0.2236 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -1.1119 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 0.1464 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 0.1928 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 -0.0193 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2735 0.0269 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -0.0792 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2707 0.7431 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9617 -0.2943 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -2.4788 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 2.2809 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 2.5683 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 0.1901 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 0.2730 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -0.1015 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -0.0117 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 -2.9681 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 1.5759 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2068 -0.1687 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 0.9854 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0347 -0.4262 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 -1.1595 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8397 0.6462 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 12 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3
4.3 InChlKey
CQULNEWSZBPFNL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)O)OC
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
