3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
8.3844 -2.5040 -0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7386 -0.4261 0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 0.9423 0.3204 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 1.6428 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 1.5337 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 0.6121 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 -0.5631 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 0.5096 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5508 0.3879 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 0.7588 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0290 0.1903 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -1.3642 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 2.8786 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 1.8479 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 0.9672 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 -0.0058 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 1.1525 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4197 0.1797 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 2.9810 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 -1.1629 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 -0.8889 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 -2.4913 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2863 -1.0465 2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 -2.0157 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4238 -2.8171 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9701 -1.2989 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 0.9283 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 2.5311 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 -0.4525 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 0.6420 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4198 0.3027 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 1.0031 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 3.7699 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 1.9454 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 1.2759 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -0.4599 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 1.6042 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.1322 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0562 -1.9769 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -1.2733 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 3.9430 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3053 -0.2761 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 -3.1270 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 -1.0549 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 -0.0692 2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -1.7821 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7512 -2.2695 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0619 -3.6944 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3623 -2.5817 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 49 1 0 0 0 0
2 26 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
4 13 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 12 1 0 0 0 0
7 21 2 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 20 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 19 2 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 41 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
4.2 InChl
InChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26)
4.3 InChlKey
RUPXKSLKGSSZCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=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
