3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.3560 -1.6338 2.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 2.4626 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 -0.4263 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 2.0700 1.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -0.7301 -0.8577 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1078 -0.2821 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 -1.7386 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 0.4446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9221 0.1609 0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0270 -1.2728 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8690 0.0859 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.2745 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.6740 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 1.2445 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -1.7843 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 -1.2057 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -0.9556 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 0.7455 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 -2.7431 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1210 -1.7705 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 0.7732 0.6068 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2263 1.3015 -1.0677 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.1710 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 -0.1772 -1.4697 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -0.7877 0.1823 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6082 0.1166 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 0.1761 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 1.5118 1.0657 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7888 0.9724 -0.0111 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5811 2.1293 -0.5958 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1703 -2.2858 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 -2.0155 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 -2.2089 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4045 1.4042 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 3.0528 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
M ISO 7 21 2 22 2 24 2 25 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4R)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
4.2 InChl
InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1/i1D3,3D2,5D2
4.3 InChlKey
MSYKRHVOOPPJKU-BZCIRLGQSA-N
4.4 Canonical SMILES
CCCC1CC(=O)N(C1)C(CC)C(=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=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
