3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.3957 -2.2315 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 2.5560 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0902 2.0677 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 -2.1031 -0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -0.2555 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -0.8601 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.1893 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -0.9202 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 1.3445 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 0.1631 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 -0.1349 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -0.6850 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 0.0683 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -2.8778 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2429 1.3454 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -0.4958 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -4.3704 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 2.0584 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 0.2172 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 1.4943 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4137 2.4303 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -0.0586 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 0.9368 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -1.7574 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -2.6826 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -2.5353 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3542 1.8183 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4287 -1.4895 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -4.7482 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2104 -4.9041 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -4.6007 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 3.0503 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 -0.2219 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5549 2.0488 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 3.4369 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7730 2.0524 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7909 1.8365 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[(E)-1-ethoxy-3-phenylprop-2-enylidene]-4-methoxycyclopent-4-ene-1,3-dione
4.2 InChl
InChI=1S/C17H16O4/c1-3-21-14(10-9-12-7-5-4-6-8-12)16-13(18)11-15(20-2)17(16)19/h4-11H,3H2,1-2H3/b10-9+,16-14+
4.3 InChlKey
BEDCQNBTLHLBEP-WAJBHNFBSA-N
4.4 Canonical SMILES
CCOC(=C1C(=O)C=C(C1=O)OC)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
CCO/C(=C/1\C(=O)C=C(C1=O)OC)/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
