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
1.9067 -2.3506 -1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -4.0347 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -2.9053 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -1.9018 -0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7887 -3.0777 -0.3874 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6743 -1.7430 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.7631 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 -0.7739 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 -1.0784 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2369 0.6275 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 0.1949 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 0.9710 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 1.3920 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 1.5501 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.1462 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 2.2674 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 2.5693 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 2.8463 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 1.3237 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 3.2049 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1641 2.5352 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 -2.6224 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9272 -3.8909 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.9321 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -3.4912 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -2.7196 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -1.4072 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -1.0716 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -1.9883 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -0.7463 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -1.1605 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 -0.8377 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 -1.7560 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -3.2116 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -4.1466 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 0.2545 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0169 1.4283 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 1.2798 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7017 -0.7927 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 2.5470 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 3.5123 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 3.5763 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 1.2972 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 4.2141 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 3.4518 -0.4279 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,5S)-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+
4.3 InChlKey
QSUSPILNZCEGPK-KDURUIRLSA-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
