3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.8064 -0.4455 1.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 2.8573 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 4.0026 0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5991 0.4968 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2770 -2.4875 1.0822 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2271 -0.9198 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 -1.5038 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2605 1.5933 0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0670 -0.4431 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 1.5523 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 -0.1586 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 -1.9963 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 0.2639 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4278 2.9325 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 0.1696 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -0.8008 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9591 -1.0207 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -1.9911 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 -2.1009 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -0.1974 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -2.0021 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 1.5236 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 2.3991 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 1.6960 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8697 0.4293 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5813 0.6458 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 -0.8186 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 0.3014 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -2.5311 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -1.5455 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 -2.7292 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 -2.8834 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -2.0371 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4301 1.0047 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -0.7261 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -1.1065 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6534 -2.8323 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2889 -3.0278 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 3.7428 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
4.3 InChlKey
GJNDXQBALKCYSZ-RYUDHWBXSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N
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
