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
0.1034 -1.8454 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 -0.2110 -0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 1.2819 0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 2.1994 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 -2.3205 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 -0.6253 0.3685 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -0.1556 0.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 -0.5567 0.5968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5071 -0.3878 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 -0.4643 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -1.8714 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 -1.9852 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 0.2356 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8512 0.6160 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6984 1.1319 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -1.1064 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 0.9895 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -0.3640 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 1.9855 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -0.0638 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 0.7397 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8395 1.9543 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -0.8239 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 1.5117 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2258 0.1359 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 0.2136 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 0.6069 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -1.1307 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8042 0.3314 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1178 -1.4122 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 -2.6862 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -1.9405 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -1.2250 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -2.9677 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3046 2.5440 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 2.6321 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 1.8825 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7340 0.5127 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0796 -1.0660 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3427 -0.1982 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5151 1.1060 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5149 -0.2320 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 1.4390 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 3.0117 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -1.8811 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 2.2364 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1258 -0.1804 -1.8457 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 (2S)-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-/m1/s1
4.3 InChlKey
YGEBKFZXBQXUAK-GFCCVEGCSA-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
