3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
7.6855 -1.6365 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 -1.6942 1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -1.4297 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 2.8868 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 -0.8447 2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 -1.9728 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 0.3271 -0.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 0.6583 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9482 -1.4008 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6105 -0.5238 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 0.7695 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -1.0107 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4586 0.7656 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 0.4275 0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1235 0.3754 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 0.0446 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 1.6679 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -0.1070 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -1.3348 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 -0.2820 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 1.8554 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 2.0793 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5656 -0.2128 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 2.5461 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -0.6668 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8651 -1.2869 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1658 -0.3385 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 1.6966 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 0.8466 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -1.6987 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -1.3961 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 1.3336 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 -0.8583 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 0.8464 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -1.1195 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 2.7576 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 -0.5340 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0970 0.6977 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 3.5562 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1520 -2.1159 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2202 -2.1560 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 41 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carboxylic acid
4.2 InChl
InChI=1S/C17H15N3O6/c21-13-4-3-12(14(22)18-13)20-15(23)10-2-1-9(5-11(10)16(20)24)19-6-8(7-19)17(25)26/h1-2,5,8,12H,3-4,6-7H2,(H,25,26)(H,18,21,22)
4.3 InChlKey
WGCHMGUJHQWVSK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)C(=O)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
