3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
1.3533 -2.3168 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 -2.3618 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 -0.9872 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 -0.1979 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 -0.0831 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -1.0955 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 0.2266 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 0.4439 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6941 1.0635 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6648 1.2808 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -0.3876 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2366 1.5905 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -0.9971 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 0.0488 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 -0.2284 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 -0.7438 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9292 1.4107 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1574 -0.5629 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1038 2.1610 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3321 0.1872 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3052 1.5491 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -1.5699 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 -1.7274 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 0.3541 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 0.5256 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -0.1765 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1130 0.2113 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1391 1.3051 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0870 1.6917 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 0.6949 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1040 2.2422 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 0.8437 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 -1.8188 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 1.9265 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1971 -1.6229 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0847 3.2203 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -0.2890 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2201 2.1328 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 -2.7872 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 2 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
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,6E)-5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
4.2 InChl
InChI=1S/C19H18O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,15,20H,12,14H2/b13-11+,18-15-
4.3 InChlKey
MJCANANSGRMBIC-HHEXEYPASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)C=C(C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)/C=C(/C=C/C2=CC=CC=C2)\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
