3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-0.5041 0.0009 -0.9111 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -0.0062 0.8646 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 2.2650 0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 2.2610 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 1.5519 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 1.5463 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 -0.7745 1.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -0.7883 -1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0413 -0.9004 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0288 -0.8976 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -0.0852 0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8312 -0.0918 -0.6429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6143 -2.2957 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 -1.0502 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 -2.2941 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8408 -1.0426 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 1.3035 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 1.2981 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 0.0393 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 0.0241 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 -2.2826 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 -2.8231 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -2.9315 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -1.6432 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -1.5717 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -0.0867 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1148 -2.2851 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -2.8284 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4968 -2.9200 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -1.6036 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -1.6000 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -0.0780 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 -0.2405 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 -1.6760 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -0.8332 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 -0.2606 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 3.1533 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 3.1501 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m1/s1
4.3 InChlKey
POYPKGFSZHXASD-PHDIDXHHSA-N
4.4 Canonical SMILES
CC(C)(C(C(=O)O)N)SSC(C)(C)C(C(=O)O)N
4.5 lsomeric SMILES
CC(C)([C@@H](C(=O)O)N)SSC(C)(C)[C@@H](C(=O)O)N
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
