3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-1.8409 -2.2425 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 0.5838 -0.8245 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -0.3938 1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -0.2310 0.1016 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5144 1.7511 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 0.2452 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 2.5312 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 2.0262 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 2.3266 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7476 -0.6423 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1095 -0.1432 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -2.0028 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -1.5037 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -2.4334 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7184 -1.0311 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 -0.2342 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2642 1.3940 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 3.6075 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4980 2.2741 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 2.4219 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2915 1.8347 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.4685 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 3.0897 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 3.4171 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 2.1263 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 1.9658 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 0.5049 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 -2.7814 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 -1.8406 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 0.7484 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -3.4925 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1577 0.7630 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 2.0074 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 2.0549 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 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 12 2 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(2-tert-butylanilino)-2-oxoacetate
4.2 InChl
InChI=1S/C13H17NO3/c1-13(2,3)9-7-5-6-8-10(9)14-11(15)12(16)17-4/h5-8H,1-4H3,(H,14,15)
4.3 InChlKey
LLLXKILHDWSBJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=CC=C1NC(=O)C(=O)OC
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
