3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
5.1700 0.1572 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -1.9955 0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 1.7378 -1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -2.3833 -0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -0.3766 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -0.7650 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 0.2763 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 1.0094 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 1.3716 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 -1.1531 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -0.3648 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 -0.2967 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -0.9812 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 0.9758 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4346 -0.9396 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5503 1.6234 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -0.2920 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 0.9895 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7055 1.4066 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 2.3237 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 0.7042 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -2.0588 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.4995 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -1.9373 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 2.6192 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5746 -0.7855 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1642 -1.9958 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 1.4932 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6697 1.2087 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 1.9077 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 2.0572 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 27 1 0 0 0 0
3 8 2 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-4-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one
4.2 InChl
InChI=1S/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3/b8-7+
4.3 InChlKey
ANPTXNYQLGJVRE-BQYQJAHWSA-N
4.4 Canonical SMILES
COC1=CC(=O)C(=C1O)C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
COC1=CC(=O)C(=C1O)C(=O)/C=C/C2=CC=CC=C2
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
