3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
5.1559 -1.8257 1.3734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -1.4917 -0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -2.0392 1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -0.3788 -2.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 1.4245 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 -0.0272 0.7167 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6552 -1.1639 -0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 -1.1595 -1.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 1.6341 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2528 0.1544 0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3792 -1.6982 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7245 2.1799 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -0.8414 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 -0.4023 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 2.5713 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -0.8415 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.6692 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8953 1.3979 -2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -0.8441 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0731 -0.9905 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 0.3803 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 0.8318 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 2.2440 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 2.5549 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 1.6862 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 -0.4474 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 -2.7340 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 3.2193 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 2.2052 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -1.2123 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2603 0.1970 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 0.4539 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 -0.0900 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -0.0836 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 2.5987 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 2.2684 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6813 3.5947 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0176 -1.0529 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 0.3980 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 1.9197 -3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 1.3026 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -1.7454 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 -1.1448 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -2.1435 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3453 0.2214 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3782 2.9474 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 3.4827 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]acetamide
4.2 InChl
InChI=1S/C16H23N3O5/c1-3-10(2)13(9-20)17-14(21)7-12-15(22)19(16(23)18-12)8-11-5-4-6-24-11/h4-6,10,12-13,20H,3,7-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,12+,13-/m1/s1
4.3 InChlKey
NVQYZSWUOLIUIR-KGYLQXTDSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](CO)NC(=O)C[C@H]1C(=O)N(C(=O)N1)CC2=CC=CO2
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
