3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-3.3192 0.2939 -0.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 2.5947 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 2.3590 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -1.1597 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0611 0.7779 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 -0.2568 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 0.5313 0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5380 -0.5390 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 -1.6161 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 0.5189 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 1.9011 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -1.2739 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -0.0376 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -0.1150 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 2.0096 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 -0.5703 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 -1.5278 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 -0.2916 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.7043 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 0.0721 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -1.9294 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -1.0367 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -0.0393 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -2.2296 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2535 -2.2040 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 -1.4900 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 0.6099 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -0.0273 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 1.5245 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8131 -1.6700 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 0.5522 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 2.7230 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 1.7864 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 2.4714 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -2.1087 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7473 0.0920 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 0.2694 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 -1.1028 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -1.3832 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 0.2145 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8416 1.0677 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -0.5342 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 -2.5554 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 -2.5177 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 -1.8102 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.2342 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 3.4808 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 47 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 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 10 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 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 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoic acid
4.2 InChl
InChI=1S/C17H25NO4/c1-16(2,3)22-15(21)18(6)13(14(19)20)17(4,5)12-10-8-7-9-11-12/h7-11,13H,1-6H3,(H,19,20)/t13-/m1/s1
4.3 InChlKey
ZWQAFCGLXUTMKH-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)C(C(=O)O)C(C)(C)C1=CC=CC=C1
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N(C)[C@H](C(=O)O)C(C)(C)C1=CC=CC=C1
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
