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
0.5110 -1.9269 0.0442 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 -2.3954 -1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -2.8774 1.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7501 2.7222 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2268 1.6142 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2100 0.0479 -1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 -0.8228 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8565 0.0297 0.8959 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 0.3533 -0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4608 0.3112 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 0.2422 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 -0.8968 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6207 1.5952 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 -0.7484 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -0.2578 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 0.0912 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 0.7159 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 0.0643 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 0.5548 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3998 1.5836 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 0.3423 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 1.1872 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -0.5645 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 -0.7950 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -0.6116 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 1.1505 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -1.2398 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 -0.3755 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 0.1847 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 1.0571 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 1.5796 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 2.6129 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 1.2304 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 3.5256 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8458 -0.0656 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5942 0.0740 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 13 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-amino-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C12H16N2O5S/c1-8-2-4-9(5-3-8)20(18,19)14-10(12(16)17)6-7-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)/t10-/m0/s1
4.3 InChlKey
YDNYEJZZJXFADP-JTQLQIEISA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CCC(=O)N)C(=O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)N)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
