3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
3.8725 0.5211 2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 0.5462 -2.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -2.5961 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 -1.7292 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -1.7637 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -3.5563 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -3.5777 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 -0.8717 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -0.8795 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -1.8948 2.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 -1.8679 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.0976 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -0.0978 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -1.1209 2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 -1.0878 -2.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 -0.2222 1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -0.2035 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 0.8309 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 0.8140 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 2.1407 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 2.1241 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 0.4114 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 0.3829 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 3.0346 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 3.0035 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 1.3052 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5718 1.2621 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 2.6170 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1407 2.5727 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -4.2914 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -3.0194 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 -4.1196 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -4.1899 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -4.2775 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -3.0584 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -0.7732 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 -0.7908 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 -2.5692 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -2.5390 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 -1.2218 3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2889 -1.1796 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 2.4821 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 2.4763 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 -0.6074 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -0.6351 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3526 1.1058 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 0.3350 -3.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 4.0558 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 4.0237 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4979 0.9801 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5129 0.9266 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 3.3129 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7460 3.2572 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 17 1 0 0 0 0
2 47 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 14 2 0 0 0 0
10 38 1 0 0 0 0
11 15 2 0 0 0 0
11 39 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]-2-phenylphenol
4.2 InChl
InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3
4.3 InChlKey
BKTRENAPTCBBFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=C(C=C1)O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)C4=CC=CC=C4
4.5 lsomeric SMILES
-
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
