3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.4782 2.2427 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2393 -0.2928 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 1.9021 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -2.1180 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 0.1653 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 0.8589 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 0.7345 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7402 -1.3010 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8838 -0.4380 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -1.5861 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 0.2248 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 0.2056 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 0.8668 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 -1.0943 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 0.8796 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -1.7201 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6956 0.2540 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8047 -1.0460 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 2.8124 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 -1.5504 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5562 -2.5989 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 -0.8505 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0338 1.9509 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -1.6521 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3837 1.8926 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 -2.7299 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 0.7787 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7749 -1.5326 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 3.9011 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 2.5344 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4158 2.5415 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9736 -1.3554 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -2.1742 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 -2.0738 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 20 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 21 1 0 0 0 0
11 13 2 0 0 0 0
11 22 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 23 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 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
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-4-methoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
4.2 InChl
InChI=1S/C16H14O4/c1-19-13(9-8-11-6-4-3-5-7-11)15-12(17)10-14(20-2)16(15)18/h3-10H,1-2H3/b9-8+,15-13-
4.3 InChlKey
FITVJPYUOAZKPN-PBMBQWDMSA-N
4.4 Canonical SMILES
COC1=CC(=O)C(=C(C=CC2=CC=CC=C2)OC)C1=O
4.5 lsomeric SMILES
COC1=CC(=O)/C(=C(\C=C\C2=CC=CC=C2)/OC)/C1=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
