3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
1.6201 -1.2616 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 1.7430 1.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 0.5184 -1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 -1.5490 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1763 2.5060 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1884 0.7785 -2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 -0.2310 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0462 2.0766 0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1147 -0.2191 -1.2181 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5246 1.8120 3.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 0.7433 -0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7280 0.0792 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7769 1.1394 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 1.5322 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 -0.2384 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 -1.3885 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -1.2606 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3807 -2.0067 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 1.9525 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -1.8600 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -3.1293 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 -2.9970 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -3.6257 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 1.8822 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0471 0.8097 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7793 1.3107 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -1.3561 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 -0.1434 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0190 2.3824 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 1.4518 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -0.6420 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 -0.4751 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7008 0.6611 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4373 1.8260 -2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 2.6330 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -3.6131 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 -3.4498 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 -4.5121 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 2.6486 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 2.3760 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 1.2727 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0015 0.3173 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 0.5653 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7211 0.7853 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4234 -2.2523 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -1.3880 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4830 -1.0279 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 3.1223 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0821 2.9099 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 2.5625 3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4101 1.3389 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 28 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 25 1 0 0 0 0
9 28 1 0 0 0 0
9 47 1 0 0 0 0
10 29 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 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
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-aminobutyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
4.2 InChl
InChI=1S/C19H22N4O6/c20-8-1-2-9-21-15(25)10-29-13-5-3-4-11-16(13)19(28)23(18(11)27)12-6-7-14(24)22-17(12)26/h3-5,12H,1-2,6-10,20H2,(H,21,25)(H,22,24,26)
4.3 InChlKey
CPMVDDVEZUNCJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCCCN
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
