3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-2.6819 1.9486 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2577 -0.7821 -0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 -1.4403 0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3580 -1.3560 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 1.5101 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0434 -0.3359 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 2.3904 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 0.6288 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 0.0488 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.9521 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 1.1072 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4266 -1.6700 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 0.2547 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -1.0761 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -2.0352 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 0.6212 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 0.7435 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 -0.2020 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 -0.0797 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -0.5526 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 -1.6755 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 3.4173 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8677 2.4327 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 3.0206 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -2.4356 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 0.9988 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -3.0748 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 0.8833 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 1.1029 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7737 -0.5674 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -0.3130 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0871 -2.3960 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5357 -0.7812 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -2.2465 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9257 -2.3218 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8-
4.3 InChlKey
DLQSYZMPSWHYMW-WQLSENKSSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C2COC3=C(C2=O)C=CC(=C3)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)/C=C\2/COC3=C(C2=O)C=CC(=C3)O
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
