3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
-1.7509 -1.5088 -2.1175 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 2.0308 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1637 -0.2769 1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -2.0946 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7469 -1.3999 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -1.1600 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6057 -0.8539 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 0.2979 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 1.0018 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 0.9555 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 0.9528 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 0.2273 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 0.7853 -0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8663 0.2491 0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1809 0.9707 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 0.3012 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 0.4241 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 -1.1415 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 0.7329 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -0.4936 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 1.9786 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 1.0381 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -0.7699 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 0.1108 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 1.8818 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 0.1804 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.5881 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5107 0.7446 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 0.6059 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8683 0.5812 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 1.9500 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 1.5405 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4410 1.6077 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 0.6226 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9840 -1.5383 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -2.9890 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -1.9538 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 35 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 20 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
4.3 InChlKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
4.4 Canonical SMILES
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
4.5 lsomeric SMILES
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 蛤蚧 |
Tokay Gecko |
Gecko |
| 牡蛎肉 |
Oyster Meat |
Ostrea rivularis, Ostrea talienwhanensis, Ostrea g |
| 柠檬桉叶 |
Lemon Eucalyptus Leaf |
Eucalyptus citriodora |
| 甜菜 |
Common Beet |
Beta vulgaris |
| 小百部 |
Officinal Asparagus |
Asparagus officinalis |
7. 相关靶点
8. 相关疾病