3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.4034 -2.1717 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 -0.7396 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 1.1581 -1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 -0.3644 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -0.5582 0.3013 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 1.2814 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 0.1819 -0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5082 2.0451 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 0.7559 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 -0.9293 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 0.1758 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -0.3377 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -1.4025 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 0.9590 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 1.1963 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 -1.1651 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 0.1342 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 -2.8045 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4295 2.5855 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 2.0140 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 0.6325 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 1.4386 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6971 2.9336 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 2.3828 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 0.0225 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 1.5764 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6919 0.2817 2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 -1.1644 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 -1.4603 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8849 1.8073 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 -1.9806 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 0.3059 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 -3.5220 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 -3.0933 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 -2.9070 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 -2.8575 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 3.0977 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 3.1571 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4024 2.5875 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 36 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 12 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 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 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
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
4.3 InChlKey
OYTAJXPYIJSESD-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)NC(=O)N[C@@H](C(C)C)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
