3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-1.2906 2.3410 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -2.3050 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -0.0251 -2.5975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 -0.0054 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 1.3891 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -1.2768 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 -0.0030 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 0.0215 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 -0.0317 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 -0.0257 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -0.0209 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 -0.0110 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 1.3058 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -1.2381 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -0.0471 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 -0.0351 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 -0.0561 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -0.0503 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 3.6038 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 -3.5468 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 4.6352 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -4.6183 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 0.0244 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -0.0521 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7147 -0.0310 2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 -0.0681 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0502 -0.0580 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 3.9064 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 3.5138 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -3.4402 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7675 -3.8210 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 4.7234 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 5.6147 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 4.3360 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -5.5829 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -4.7238 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0515 -4.3482 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-(1,3-dioxoisoindol-2-yl)propanedioate
4.2 InChl
InChI=1S/C15H15NO6/c1-3-21-14(19)11(15(20)22-4-2)16-12(17)9-7-5-6-8-10(9)13(16)18/h5-8,11H,3-4H2,1-2H3
4.3 InChlKey
SZNGBHWKVWEBKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C(=O)OCC)N1C(=O)C2=CC=CC=C2C1=O
4.5 lsomeric SMILES
-
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
