3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.0418 -0.3707 2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -1.1000 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 3.2560 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -0.7174 -0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 -2.3067 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 -3.0317 0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1223 -3.3582 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1373 0.9561 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7494 -1.3336 0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5173 0.5494 -0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9204 -0.0777 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3706 -0.5200 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 -0.4246 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 0.0939 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 2.2511 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1222 0.9114 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 2.2158 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 -1.4833 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 0.5541 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 3.2318 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3991 1.5673 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 2.8932 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 -1.1383 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 -2.6178 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 1.4213 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3033 -0.9501 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7908 0.6419 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6512 -1.0158 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 0.3397 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -1.9731 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 4.2513 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 1.3772 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 3.6630 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 -0.6534 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 -0.9281 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 -3.9956 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
4.2 InChl
InChI=1S/C15H12N2O7/c18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20/h1-3,8H,4-6H2,(H,19,20)(H,16,18,21)
4.3 InChlKey
ZVWIXIGBWIEDFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=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
