3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.3957 2.2643 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 1.5951 -1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 0.9351 -0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5605 0.1590 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 0.2765 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8143 0.8485 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 0.7560 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 0.1131 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 0.6567 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 0.0644 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 0.0000 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -0.9071 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 0.3107 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 0.5352 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5376 -1.1419 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 -1.6321 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 -0.4143 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3741 -1.3858 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9879 -0.0714 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 -1.7486 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4499 -1.2134 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 1.0151 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -0.8607 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 0.0715 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 0.4836 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -0.8076 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 0.9747 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 1.8604 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 -0.9665 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 0.2784 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 1.7414 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 0.5301 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 2.2096 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -1.1094 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 1.0636 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 1.4234 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9804 -1.5692 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0317 -2.3888 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4604 -0.2229 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2736 -1.9504 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5523 0.3450 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0842 -2.6380 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 -1.6860 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 33 1 0 0 0 0
2 7 2 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
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 17 2 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 20 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-hydroxy-1,7-diphenylheptan-3-one
4.2 InChl
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1
4.3 InChlKey
CCNKTMMNRPJQHV-GOSISDBHSA-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@H](CC(=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
