3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.1826 2.5686 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 1.8402 -1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 1.2346 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0795 1.8381 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 0.6723 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 0.5797 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 -0.2201 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 -0.0187 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9166 1.8793 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 1.2979 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 1.3009 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5342 -1.1971 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 -0.5533 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3082 -1.3572 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 0.6958 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4117 -2.5416 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -1.8978 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4555 -1.9964 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 0.0563 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9779 -2.8918 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 -1.2898 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 1.8143 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 1.3412 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 1.2846 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 2.8661 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0949 1.7255 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 0.2450 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 -0.4716 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 1.0213 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 0.7811 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -0.9344 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 0.2100 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5893 -1.9165 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8575 1.7437 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6533 -3.3157 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -2.1708 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6251 -3.0447 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8901 0.6064 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 -3.9386 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 -1.7877 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3904 2.5522 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 41 1 0 0 0 0
2 10 2 0 0 0 0
3 4 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 9 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 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 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-5-hydroxy-1,7-diphenylhept-4-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/h1-10,15,20H,11-14H2/b18-15-
4.3 InChlKey
CTFCDZQKGGGXRO-SDXDJHTJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(=CC(=O)CCC2=CC=CC=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC/C(=C/C(=O)CCC2=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
