3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.8426 -0.8437 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -2.6143 2.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -1.4545 0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 -1.1053 -0.2580 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9072 -0.3433 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 -2.4641 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -1.1366 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 1.0631 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 -2.4703 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 -1.9058 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 1.8014 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 1.6003 -2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 -1.6441 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -3.3021 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 3.1039 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -1.6496 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 2.9027 -2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -1.9448 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 3.6545 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7576 -3.3077 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 -2.4815 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 3.9086 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 0.4688 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 1.1909 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 1.0238 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5663 2.5130 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 2.3459 2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 3.0906 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -0.2409 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -0.8532 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 -3.0410 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -3.0133 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -1.5988 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 -0.1357 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -2.9587 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3466 -1.4407 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 1.3858 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 -1.0276 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 1.0259 -3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7457 -3.9506 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 3.3317 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 4.6688 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -3.9553 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 -2.4899 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3472 4.5472 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 4.5407 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 3.2651 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -2.6553 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 0.7717 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 0.4452 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 3.0939 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 2.7953 3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 4.1197 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 48 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 20 2 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3-methylphenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
4.2 InChl
InChI=1S/C24H25NO3/c1-19-7-5-8-20(15-19)17-25(14-13-24(26)27)18-21-9-6-12-23(16-21)28-22-10-3-2-4-11-22/h2-12,15-16H,13-14,17-18H2,1H3,(H,26,27)
4.3 InChlKey
KBLGOSYKWZTGTK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)CN(CCC(=O)O)CC2=CC(=CC=C2)OC3=CC=CC=C3
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
