3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
2.2340 0.1540 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -3.6235 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -0.1450 1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 -3.9307 0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 -1.0273 -0.4581 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 0.9069 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 -1.6614 0.1607 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1271 -1.1152 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 0.0149 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 1.3343 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 2.1298 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 0.3783 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -0.3238 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -3.1726 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 0.8782 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 1.2225 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 2.2581 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 2.6024 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 3.1201 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -1.4719 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 -1.3658 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 -1.6168 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -0.9829 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 0.4480 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.1213 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7016 1.9338 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 0.4597 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 1.9210 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 1.9180 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 2.8632 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 2.6188 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4512 -1.1298 -1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 0.2146 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 0.8308 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4677 2.6614 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 3.2736 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 4.1946 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -4.6008 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
4.3 InChlKey
ZYJPUMXJBDHSIF-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=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
