3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
1.7306 -0.8631 1.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 2.9064 -0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9327 3.3287 0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 -1.9178 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 0.5004 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -0.9884 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 -0.4583 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 0.1649 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6760 -1.6682 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -2.0255 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 1.1144 0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1878 0.3049 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 2.5597 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -0.2696 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 0.1324 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 -1.0168 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8003 -0.6148 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4937 -1.1894 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 0.7052 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 0.8940 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 -0.2050 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -0.9578 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -2.4490 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 -2.1329 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 -2.8717 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3231 -1.5849 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8066 -2.4231 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 1.1655 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 0.7719 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 -0.1443 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 0.5726 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -1.4620 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 -0.7420 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 3.8347 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -1.9334 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 29 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
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid
4.2 InChl
InChI=1S/C13H17NO4/c1-13(2,3)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)/t10-/m1/s1
4.3 InChlKey
BSXQHKOBFTYRJX-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)C(=O)N[C@H](C1=CC=C(C=C1)O)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
