3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.8317 -2.0590 1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 -0.4941 -2.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -1.2068 1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9079 2.6905 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3571 2.4628 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -1.0962 -0.6368 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.8042 -1.5344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -2.4701 0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 -2.3560 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9235 -1.8534 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -1.8350 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3929 -2.4139 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 -1.0584 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3361 -0.4439 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -1.9510 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 0.9737 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -2.1754 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -0.9540 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 1.2546 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0731 2.0099 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4348 0.3030 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 1.3956 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5353 -1.0868 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8669 1.2656 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1353 0.0360 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 2.5715 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 3.3267 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9268 3.6075 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 3.3609 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 -3.4475 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 -0.7557 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -2.1455 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 -1.9719 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -2.1003 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -3.5100 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9444 -1.0161 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8607 -0.4636 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -3.0649 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 -2.0494 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 -3.0520 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 0.4572 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0838 1.8063 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7885 0.4247 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 -2.0673 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 -0.0620 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0364 2.7903 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 4.1337 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8231 4.6329 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 3.8971 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 4.0888 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 26 1 0 0 0 0
19 41 1 0 0 0 0
20 27 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanamide
4.2 InChl
InChI=1S/C21H21N3O5/c25-19(22-11-15-6-8-17-18(10-15)29-13-28-17)9-7-16-20(26)24(21(27)23-16)12-14-4-2-1-3-5-14/h1-6,8,10,16H,7,9,11-13H2,(H,22,25)(H,23,27)/t16-/m0/s1
4.3 InChlKey
BICQLQOIJBQFSF-INIZCTEOSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)CNC(=O)CC[C@H]3C(=O)N(C(=O)N3)CC4=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
