3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-3.4823 -0.1001 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8932 -3.0126 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1746 -2.9115 1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -1.0487 -1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2623 -0.4429 0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 0.0063 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -0.8519 -0.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0071 1.5084 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -0.4396 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -0.1754 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 -2.3475 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 2.3828 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 -1.3690 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 1.9297 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 0.1030 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.5763 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1009 -1.6408 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7747 0.3945 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 0.6535 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 3.7528 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -1.7764 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 3.2997 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 -0.3047 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 4.2112 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 -1.2445 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -0.1248 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0254 -0.7629 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 -0.0834 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 2.0343 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7654 -1.7875 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 1.2614 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 0.8116 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -2.2816 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1755 -1.7715 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -2.0424 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8025 0.3715 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7370 -0.1694 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 1.4308 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3065 1.6236 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8217 0.8428 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 0.1802 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 4.4626 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0340 -2.5082 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 3.6574 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 0.1040 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 5.2780 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 -1.5630 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -3.9595 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 11 2 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 16 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 9 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 22 2 0 0 0 0
14 31 1 0 0 0 0
15 23 2 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoic acid
4.2 InChl
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)
4.3 InChlKey
TYJDOLCFYZSNQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C(C1=CC=CC=C1)C2=CC=CC=C2)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
