3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-1.3071 -2.0225 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -1.7898 1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -0.2130 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.0641 0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2897 -1.0504 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5278 -0.1814 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 -0.2016 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8462 -0.9636 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 -1.0066 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 -0.0905 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0805 -0.1119 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 0.4030 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 0.1599 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6500 0.2043 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6025 0.4230 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7458 1.2102 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7736 0.9869 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 1.0116 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 1.2500 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3344 1.5146 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3093 1.5318 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 0.5302 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 0.3285 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 -1.6136 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 -1.7758 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 0.3795 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 0.5611 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5624 0.3628 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 0.5392 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8996 -1.6999 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 -1.5529 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 -1.7580 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -1.5698 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3157 -1.5373 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -2.5453 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 0.1733 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -0.2583 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 -0.1808 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 0.2108 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1721 1.6023 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 1.2069 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2446 1.2492 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1408 1.6749 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2192 2.1434 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1822 2.1760 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 34 1 0 0 0 0
2 5 1 0 0 0 0
2 35 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
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R)-1,7-diphenylheptane-3,5-diol
4.2 InChl
InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m1/s1
4.3 InChlKey
QSUSPILNZCEGPK-RTBURBONSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(CCC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC[C@H](C[C@@H](CCC2=CC=CC=C2)O)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
