3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-0.6228 2.6514 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -0.1032 2.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 -0.7501 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 0.4085 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4562 -0.4413 0.9438 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 -2.7950 -0.1958 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 0.6090 -0.1627 C 1 0 2 0 0 0 0 0 0 0 0 0
2.1365 0.0211 -1.4278 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.5180 -0.9070 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -0.5614 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 0.2263 -1.4127 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.8090 1.4497 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 0.8219 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 -0.0270 1.0795 C 1 0 0 0 0 0 0 0 0 0 0 0
4.2703 -0.3829 -0.1831 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.0661 -1.3988 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 1.4198 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -0.8188 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 0.5779 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 1.6835 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 0.4940 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 -1.0542 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -1.5053 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -1.4011 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 1.2933 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -0.2412 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -0.8413 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.4956 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -1.4443 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4898 1.0039 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7423 -3.3879 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0031 -3.2118 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 14 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 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
M ISO 5 7 13 8 13 11 13 14 13 15 13
4. 国际命名与标识
4.1 IUPAC Name
3-(7-amino-3-oxo-1H-isoindol-2-yl)(2,3,4,5,6-13C5)azinane-2,6-dione
4.2 InChl
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/i4+1,5+1,10+1,11+1,12+1
4.3 InChlKey
GOTYRUGSSMKFNF-GSUYAWNGSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N
4.5 lsomeric SMILES
C1C2=C(C=CC=C2N)C(=O)N1[13CH]3[13CH2][13CH2][13C](=O)N[13C]3=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
