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
-1.7510 -1.5089 -2.1178 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2982 2.0307 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 -0.2771 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -2.0945 0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 -1.3998 -0.7757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 -1.1593 -0.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6056 -0.8538 0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 0.2977 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 1.0019 0.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6061 0.9554 0.1035 N 1 0 0 0 0 0 0 0 0 0 0 0
3.6846 0.9529 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 0.7851 -0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3556 0.2272 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 0.2492 0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1809 0.9706 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 0.3009 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 0.4239 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0801 -1.1415 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7983 0.7329 0.8878 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.5621 -0.4935 0.4595 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6028 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
-1.2286 1.8816 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 0.1108 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 -0.7699 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 0.1805 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.5882 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 0.7446 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 0.6055 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 1.5404 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8683 0.5814 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9981 1.9501 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 1.6078 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 0.6227 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -1.5383 -3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -2.9889 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 -1.9527 -0.8270 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 12 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 31 1 0 0 0 0
9 32 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 30 1 0 0 0 0
11 13 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 16 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 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
M ISO 3 10 15 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(hydroxycarbonyl(113C)methyl(15N)amino)-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/i3+1,8+1,12+1
4.3 InChlKey
RWSXRVCMGQZWBV-DUHRKNADSA-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)[15NH][13CH2][13C](=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
7. 相关靶点
8. 相关疾病
