3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-0.9871 -1.9998 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -0.6154 -1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3181 0.2571 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 0.5278 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 1.5163 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3298 1.2396 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -0.2456 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -0.8124 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 0.1509 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -0.0186 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 2.3168 0.6697 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3857 1.7482 -1.0122 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8148 1.8694 -0.9295 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8275 1.4180 0.7829 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -0.4168 -1.5915 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3090 -0.7088 -0.1307 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2287 1.0365 1.5755 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0777 -0.7410 1.6012 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4299 0.9997 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 0.4747 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
M ISO 8 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2
4. 国际命名与标识
4.1 IUPAC Name
2,2-dideuterio-2-(2,2,3,3,4,4-hexadeuterio-5-oxopyrrolidin-1-yl)acetamide
4.2 InChl
InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)/i1D2,2D2,3D2,4D2
4.3 InChlKey
GMZVRMREEHBGGF-SVYQBANQSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1)CC(=O)N
4.5 lsomeric SMILES
[2H]C1(C(=O)N(C(C1([2H])[2H])([2H])[2H])C([2H])([2H])C(=O)N)[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