3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
3.8483 1.9044 -0.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 3.8243 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 0.8184 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3222 -4.3157 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 2.8218 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -0.0923 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -2.1501 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 -1.8515 0.5049 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 -2.7463 -1.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 1.6624 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 0.2152 0.4842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7729 2.6877 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.2185 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 -0.7679 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 3.3046 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 3.3465 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 4.2988 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 4.4157 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.4433 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5775 0.8603 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -2.4454 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 -3.1563 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -2.8155 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 -3.3847 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -1.8349 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 -4.4397 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 -0.9811 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0029 0.2841 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -1.4212 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0510 1.1095 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 -0.5959 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3698 0.6694 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 0.1156 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 2.3052 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 3.6182 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 2.9632 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 1.4933 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 -0.5947 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2975 -0.6463 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 2.3108 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 5.0499 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 3.9718 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 4.1686 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 5.2290 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 -1.5977 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 -1.5505 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.3717 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 -3.4665 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -2.9153 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -5.4278 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -4.3494 -2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 -4.3867 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 0.6467 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -2.4062 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 2.0954 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6671 -0.9393 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1859 1.3120 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 25 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(cyclopropanecarbonyl)-7-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,3'-azetidine]-3-one
4.2 InChl
InChI=1S/C23H25N5O4/c1-14-18(25-19(24-14)15-5-3-2-4-6-15)21(30)26-9-10-28-17(11-26)23(32-22(28)31)12-27(13-23)20(29)16-7-8-16/h2-6,16-17H,7-13H2,1H3,(H,24,25)
4.3 InChlKey
WSFMPCVYVUCBKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(N1)C2=CC=CC=C2)C(=O)N3CCN4C(C3)C5(CN(C5)C(=O)C6CC6)OC4=O
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
