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
0.0980 -1.8336 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -0.2022 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 1.2464 -1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 -2.3302 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 2.1820 -1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6031 -0.6338 -0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -0.1757 -0.9087 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 -0.5658 -0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5074 -0.4233 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -0.5012 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 -1.8537 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 -1.9440 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 0.2222 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 0.6215 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -1.1150 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 1.1185 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -0.3578 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9521 0.9927 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4984 0.6835 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -0.0229 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 2.0143 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3552 -0.8028 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 1.9695 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2445 0.1693 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 1.5421 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 0.2288 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 -1.1917 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5938 0.5563 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -1.4620 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 0.2772 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -1.8988 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 -2.6921 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -2.9108 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 -1.1592 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5253 1.0620 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9904 1.3426 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5385 -0.3119 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7380 0.5524 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3393 -0.1121 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0738 -1.0411 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 2.5757 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 1.9519 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9855 2.6393 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 -1.8578 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6109 3.0246 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1558 -0.1350 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6867 2.2766 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R)-2-[(1,3-dioxoisoindol-2-yl)methyl]morpholine-4-carboxylate
4.2 InChl
InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)19-8-9-24-12(10-19)11-20-15(21)13-6-4-5-7-14(13)16(20)22/h4-7,12H,8-11H2,1-3H3/t12-/m0/s1
4.3 InChlKey
YGEBKFZXBQXUAK-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCOC(C1)CN2C(=O)C3=CC=CC=C3C2=O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCO[C@@H](C1)CN2C(=O)C3=CC=CC=C3C2=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
