3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
1.4454 3.3494 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -1.1643 0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 2.2646 -1.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 1.3340 0.6397 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 1.9679 -0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 0.2979 -0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 1.9417 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 0.9729 -0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5817 -0.1011 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 1.2255 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 1.4700 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -0.8859 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -0.2586 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 2.1453 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -0.1223 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7665 -2.2731 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 1.5752 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 -1.0286 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 -0.4669 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7902 -3.0289 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7655 -2.4075 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -1.8600 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2536 0.1807 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 -2.6055 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4241 -0.5646 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3738 -1.9578 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 1.8679 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 3.0057 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 0.6194 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -0.1809 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 -0.5497 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 1.6372 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 1.3965 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 0.6781 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 2.2109 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 2.8492 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0085 -2.7719 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4861 -0.5566 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 -4.1029 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5596 -2.9969 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 -2.3980 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 1.2611 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1156 -3.6901 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 -0.0610 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2851 -2.5382 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenylimidazolidine-2,4-dione
4.2 InChl
InChI=1S/C20H19N3O3/c24-18(22-11-10-14-6-4-5-7-15(14)13-22)12-17-19(25)23(20(26)21-17)16-8-2-1-3-9-16/h1-9,17H,10-13H2,(H,21,26)/t17-/m0/s1
4.3 InChlKey
LEUKGCDVHKWGLH-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CN(CC2=CC=CC=C21)C(=O)C[C@H]3C(=O)N(C(=O)N3)C4=CC=CC=C4
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
