3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
0.1925 -0.2478 0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -1.7800 1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 -3.0127 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1025 1.7096 -1.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9775 0.4934 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 -0.6100 -0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2107 -0.3369 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 0.0217 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.1455 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -1.9247 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7182 1.5632 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 1.3278 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.9219 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 1.4426 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 -0.8072 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 0.3751 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 2.5621 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -0.7224 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -1.1401 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 0.6062 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -0.8071 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 0.9348 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 0.4856 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 2.1682 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -1.8495 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 2.3633 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -1.6384 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 0.4644 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7752 2.1301 1.6963 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4643 3.4660 0.5573 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1391 2.8331 1.5581 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -2.6402 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-benzylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
4.2 InChl
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1/i1D3
4.3 InChlKey
BJUXDERNWYKSIQ-DCLJDFQTSA-N
4.4 Canonical SMILES
CC(=O)NC(CSCC1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N[C@@H](CSCC1=CC=CC=C1)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
