3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-2.3363 3.5322 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 2.7566 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 1.4997 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 3.1713 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 0.8382 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 2.8958 -0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5050 2.5211 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 -0.2124 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 1.4189 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 -1.5280 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 0.1598 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 0.7282 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -0.7108 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 -2.4981 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 -0.8104 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 -2.1394 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3975 -1.5370 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -1.2065 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7006 -2.8981 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 -2.5677 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 -3.4134 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2502 2.0111 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 0.7351 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 4.2487 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 2.8258 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5657 0.3841 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 1.6040 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 3.3663 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 0.9277 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 -1.8162 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9072 1.1925 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 1.2428 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 3.4976 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -3.5328 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5280 -0.5311 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 -2.8946 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -1.1829 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 -0.5603 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 -3.5580 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1473 -2.9693 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -4.4734 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 7 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 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-hydroxy-1,7-diphenylhept-6-en-3-one
4.2 InChl
InChI=1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18,20H,12,14-15H2/b13-11+
4.3 InChlKey
NEQGOKAKPXXESR-ACCUITESSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=O)CC(C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CCC(=O)CC(/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
