3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-5.6500 1.0747 0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9026 -0.5122 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9821 -0.7092 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6708 -1.1171 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7843 0.1231 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0137 -0.8919 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 -0.1069 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0948 0.4292 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 0.5955 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 0.9160 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 0.1081 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8859 -2.1359 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 -0.0584 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.1706 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 0.8685 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3091 -0.3150 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 1.6669 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 -0.3312 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 0.7079 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 -0.1542 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 1.8277 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8634 -0.0478 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -0.2312 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2476 -0.2100 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -0.3933 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8789 -0.3826 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 -0.5498 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8382 -1.3757 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1584 -1.9687 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2785 0.9786 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6367 0.4092 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8501 -0.6174 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5429 -0.0577 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 -0.3372 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.9605 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8416 -1.9521 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0946 -2.4212 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3985 -2.9803 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 -0.5058 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 1.3188 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -1.1780 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 2.4182 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -0.8254 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5078 1.0872 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 -0.8719 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 2.6670 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 0.1143 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1939 -0.2775 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7965 -0.1884 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5984 -0.5331 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8757 -0.6254 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 27 1 0 0 0 0
2 51 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-pentoxyphenyl)phenyl]benzoic acid
4.2 InChl
InChI=1S/C24H24O3/c1-2-3-4-17-27-23-15-13-21(14-16-23)19-7-5-18(6-8-19)20-9-11-22(12-10-20)24(25)26/h5-16H,2-4,17H2,1H3,(H,25,26)
4.3 InChlKey
APIUMVXKBCYBSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O
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
