3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.9968 -2.8679 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 -5.3493 1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -5.3015 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -3.5401 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 -3.4186 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9414 -2.2420 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 -1.8791 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 -1.3905 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 0.1868 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 -0.6648 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 -0.1762 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -1.7018 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 1.4461 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -4.7749 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 0.6722 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6628 -1.6605 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3768 -0.5563 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 -0.4734 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 0.6307 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 1.9035 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5856 2.5358 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 1.5704 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 3.1311 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 1.8634 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 3.7501 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 2.7845 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3771 3.8743 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8322 4.3186 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 3.0508 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 4.2785 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -3.9313 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 -4.2759 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -2.8063 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 -2.5301 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 -1.6728 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 -0.4107 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 0.4382 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -2.5453 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 -0.5837 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -0.4816 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 1.4870 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 2.4954 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 0.7415 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 3.2119 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6263 0.9324 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 4.6010 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6722 2.8801 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9084 4.8197 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 -6.2231 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 5.2748 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 3.0204 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6857 5.2030 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 11 2 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 29 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid
4.2 InChl
InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1
4.3 InChlKey
DGMLYRGMJHVKNC-SANMLTNESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)O)OC3=CC=C(C=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)O)OC3=CC=C(C=C3)C4=CC=CC=C4
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
