3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-2.7380 0.0516 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 0.3509 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -3.2404 0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -3.2289 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 2.5900 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 -0.8924 0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8452 0.8369 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -1.2590 -0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4594 0.1622 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.8957 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 2.2377 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 -0.2285 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7240 -0.1195 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 0.4848 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -0.0166 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -2.6573 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 1.4364 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 0.9349 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 1.6616 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 -1.3162 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 0.3076 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 -0.9188 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4610 0.5639 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 1.3348 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 -0.1119 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 1.4854 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 2.3082 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 2.9369 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 2.6140 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 -1.2058 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 0.3194 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 -0.5749 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 1.9958 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4597 1.1059 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 -4.1507 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7546 2.9957 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
4.2 InChl
InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)
4.3 InChlKey
LRWJRIFKJPPAPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)O)C(=O)O
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
