3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
1.5379 0.6867 -1.7638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 -2.8056 1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 -2.9783 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 -0.5321 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 0.5980 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 0.2689 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -0.6962 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 1.5181 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7230 1.3259 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -0.9606 -0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4822 0.0519 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 -2.3479 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 0.2725 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 0.7665 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 1.2079 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 1.7018 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 1.9225 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0135 -1.2809 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 -0.4778 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 -1.3391 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8774 1.7747 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4319 2.4534 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2205 1.0363 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 1.6631 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 2.2066 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1753 0.6873 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 -1.0547 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -0.8340 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -0.2786 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7001 0.6050 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 1.3794 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 2.2559 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 2.6501 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1921 -3.6913 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylacetic acid
4.2 InChl
InChI=1S/C13H17NO3/c1-13(2,3)12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1
4.3 InChlKey
UYMYKMRRCXEIRJ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC(C1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)C(=O)N[C@H](C1=CC=CC=C1)C(=O)O
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
