3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.5973 -0.3251 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 0.8472 -1.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 -1.2984 2.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -5.5366 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3517 -2.3029 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8266 -1.9418 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -0.1467 -0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -3.3961 1.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 2.3665 0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2126 -1.5332 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3186 -2.3581 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 1.7577 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 -3.8154 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 0.3027 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 2.1066 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 0.8797 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -2.0283 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 2.7029 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 2.6454 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 1.6463 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 3.3318 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -4.3402 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 0.9853 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 3.4192 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 4.0398 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3879 -0.0302 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 4.3945 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6690 -0.6866 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2622 -1.6861 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.6214 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -2.2872 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 -1.9964 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 -4.4205 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -3.9456 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 2.1241 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6786 3.4107 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 2.1627 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 0.8568 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 3.8754 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3424 4.0598 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -3.7487 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 1.3926 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 0.4826 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 1.7624 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 3.6922 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 4.8490 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 -0.8051 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5924 0.4695 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 5.4418 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 0.0831 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4542 -1.2121 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7357 -2.9600 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 52 1 0 0 0 0
6 29 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 22 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoic acid
4.2 InChl
InChI=1S/C20H23N3O6/c24-15-10-9-14(18(27)22-15)23-19(28)12-6-5-7-13(17(12)20(23)29)21-11-4-2-1-3-8-16(25)26/h5-7,14,21H,1-4,8-11H2,(H,25,26)(H,22,24,27)
4.3 InChlKey
USOIUAJFCJMMOE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCCC(=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
