3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.3215 -0.2021 -0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -1.2318 2.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -2.4838 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -1.8758 -1.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 2.0541 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0614 -0.0025 -0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1712 0.6568 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -0.4947 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.2837 0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9938 1.9617 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6546 0.8352 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -0.3395 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 0.8450 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 -1.4548 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 -0.8780 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 1.0778 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -0.8261 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 1.5991 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 -0.0781 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2954 1.1214 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2400 0.4133 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -1.4197 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -0.6484 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7992 0.6218 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 1.8356 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 2.7418 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 2.3369 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 1.3532 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 1.4522 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -0.1251 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 -1.7458 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 2.5218 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 -0.4231 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 1.6820 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -1.9887 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 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
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
4.2 InChl
InChI=1S/C14H15NO5/c1-8(2)7-11(14(18)19)20-15-12(16)9-5-3-4-6-10(9)13(15)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)/t11-/m1/s1
4.3 InChlKey
MDMVYIQIEZUFLJ-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)ON1C(=O)C2=CC=CC=C2C1=O
4.5 lsomeric SMILES
CC(C)C[C@H](C(=O)O)ON1C(=O)C2=CC=CC=C2C1=O
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
