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
1.3234 -4.0571 -0.6045 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 -0.7471 -1.3919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 2.3180 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 3.0379 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -0.1865 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -1.7208 0.5208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1399 -1.7356 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -3.1193 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -0.4680 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -0.8443 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 0.5798 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 -0.3439 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 0.6999 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 1.7519 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6604 0.8283 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4477 1.8761 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6592 2.1308 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 -1.2577 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9451 -1.9417 -1.3576 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7679 -2.5701 0.0436 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -3.7205 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -3.0255 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 0.4971 -1.8702 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -1.1521 1.5274 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8979 -0.3161 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 0.3624 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 0.6535 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 2.5672 -1.6681 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4085 0.9253 1.7106 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3282 -3.2318 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 2.7886 0.1168 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0817 3.2556 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
M ISO 7 19 2 20 2 23 2 24 2 28 2 29 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[3,3-dideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-2-(sulfanylmethyl)propanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/i1D,2D,3D,4D,5D,6D2
4.3 InChlKey
LJJKNPQAGWVLDQ-XZJKGWKKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])C(CS)C(=O)NCC(=O)O)[2H])[2H]
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
