3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
0.4099 -2.2096 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -4.2500 0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8559 0.0453 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -2.2559 0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 -0.3770 -0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 0.2624 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4081 1.7831 -0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -0.0215 -0.5162 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 1.7297 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -0.8554 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -0.8593 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6387 0.1299 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 -0.6024 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.0135 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.0969 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -0.6549 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -2.6939 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -3.0331 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 -1.7987 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 0.7488 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 0.4556 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 2.0027 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 2.7593 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 2.4464 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 0.5225 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 4.1369 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8490 2.7776 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2955 -0.2990 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -0.6212 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -0.1044 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 1.1471 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 0.3858 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4522 -1.3499 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 1.0657 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -0.1531 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 0.8856 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 -0.8550 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -1.6752 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 -0.3750 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6058 -2.6324 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 -3.7424 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -1.9664 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 -2.0440 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 2.0851 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 2.6235 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 2.4732 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9277 3.4213 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1151 4.4757 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 4.1186 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7914 4.8777 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 3.0432 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2062 1.7934 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6500 3.5022 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7947 -0.9219 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8638 -0.9497 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0431 0.3404 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 44 1 0 0 0 0
8 20 2 0 0 0 0
8 25 1 0 0 0 0
9 24 1 0 0 0 0
9 25 2 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 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(2-methylpyrimidin-4-yl)-3-oxo-N-propan-2-ylspiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,4'-piperidine]-7-carboxamide
4.2 InChl
InChI=1S/C19H28N6O3/c1-13(2)21-17(26)24-10-11-25-15(12-24)19(28-18(25)27)5-8-23(9-6-19)16-4-7-20-14(3)22-16/h4,7,13,15H,5-6,8-12H2,1-3H3,(H,21,26)
4.3 InChlKey
QNALAPSKIKJKPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CC(=N1)N2CCC3(CC2)C4CN(CCN4C(=O)O3)C(=O)NC(C)C
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
