3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.1621 -0.3635 -0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 -0.9817 2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 2.6624 0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2425 -4.1351 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 -0.4588 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -3.4484 1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -3.1078 -0.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0822 0.8411 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 -2.5355 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 1.4058 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0740 -0.1983 -0.0895 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1324 -0.8001 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1659 -1.9115 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1050 1.9438 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 0.6461 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 -1.2505 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 2.8487 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 2.1424 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 2.3116 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -2.9734 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 4.1688 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 3.6445 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 4.5641 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 1.7726 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 0.5755 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -1.6028 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -2.6730 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 -3.0869 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 0.2150 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 -1.2172 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 -0.0306 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 -2.3800 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 -1.5180 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -3.2459 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 4.8760 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 4.0195 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 0.4470 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 5.5948 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 2.1114 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 2.5785 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 0.8729 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 0.2076 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6942 -1.9767 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1260 -1.3290 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 -3.5598 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -2.2697 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 -3.7205 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 28 1 0 0 0 0
6 47 1 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
24 25 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 27 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
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid
4.2 InChl
InChI=1S/C18H19N3O7/c22-13-5-4-12(16(25)20-13)21-17(26)10-2-1-3-11(15(10)18(21)27)19-7-9-28-8-6-14(23)24/h1-3,12,19H,4-9H2,(H,23,24)(H,20,22,25)
4.3 InChlKey
GXCGXOBFROXMLV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCC(=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
