3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.1188 -1.4336 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 2.6571 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 -1.6396 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -1.2426 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 0.6690 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3903 0.6426 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 -0.7009 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -0.7530 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 1.4484 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 1.2162 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 1.2714 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 0.5727 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 -1.5203 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7196 -0.8925 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8014 0.5001 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -0.1991 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 0.7347 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -0.8089 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 0.1251 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -0.6468 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2469 -0.6383 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -1.3113 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 2.2210 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 2.3537 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -2.6054 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7707 0.9910 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -0.3345 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9904 1.3333 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6856 -1.4079 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 0.2547 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 -2.5817 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 -1.7364 0.6956 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 31 1 0 0 0 0
4 20 1 0 0 0 0
4 32 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 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
4.2 InChl
InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+
4.3 InChlKey
CWFKSHWAQPOKQP-YRNVUSSQSA-N
4.4 Canonical SMILES
C1C(=CC2=CC=C(C=C2)O)C(=O)C3=C(O1)C=C(C=C3)O
4.5 lsomeric SMILES
C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(O1)C=C(C=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
