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 0.2937 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 2.5949 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 2.3594 0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -1.1597 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0611 0.7780 -0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -0.2565 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 0.5315 0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5381 -0.5385 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 0.5192 -2.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 -1.6159 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8799 1.9014 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5972 -0.0378 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 -1.2734 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -0.1151 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 2.0096 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 -0.5705 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -0.2923 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -1.5279 1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.7046 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 0.0716 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1619 -1.9297 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0556 -1.0374 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 -0.0391 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5392 1.5247 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -0.0271 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1057 0.6101 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 -1.4899 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 -2.2038 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0502 -2.2293 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 0.5517 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -1.6690 1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 2.7231 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 1.7864 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 2.4715 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 0.0907 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -2.1087 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4368 0.2691 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -1.1032 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8258 -1.3834 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5709 0.2140 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8417 1.0673 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 -0.5348 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 -2.5556 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0864 -2.5181 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -1.8105 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.2352 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 3.4811 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
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)
4.3 InChlKey
ZWQAFCGLXUTMKH-UHFFFAOYSA-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
-
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
