3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
0.6247 1.4293 -0.8062 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 2.0031 0.3383 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 -1.5101 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 1.1549 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 -1.3360 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 -1.0480 0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -0.3060 -1.2102 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2750 -1.5358 -1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 1.3552 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -0.6682 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 -0.1114 -0.6955 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0134 -0.3740 -0.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0047 1.7089 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 0.4383 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 -1.0425 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -0.1576 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 2.0061 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 1.6152 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 -1.5630 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -0.9417 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -0.4047 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 0.4910 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0164 2.7704 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 1.1362 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 0.1126 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 0.6351 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -1.2865 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5871 -0.0758 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -2.3714 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 -1.7121 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 -2.0991 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 1.2858 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-4-[[(3R)-3-amino-3-carboxypropyl]disulfanyl]butanoic acid
4.2 InChl
InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m1/s1
4.3 InChlKey
ZTVZLYBCZNMWCF-PHDIDXHHSA-N
4.4 Canonical SMILES
C(CSSCCC(C(=O)O)N)C(C(=O)O)N
4.5 lsomeric SMILES
C(CSSCC[C@H](C(=O)O)N)[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