3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
2.1364 2.3202 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 4.5633 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -2.8939 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -3.4739 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 2.9599 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 -0.7894 0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 1.9811 -0.2178 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6012 1.1015 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 1.5374 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5344 0.0209 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 0.6594 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 1.2900 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -0.3952 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.2319 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2290 -2.3914 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6758 3.7522 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 3.4062 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 3.4378 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 -3.8291 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 -2.9439 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 -2.0504 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 1.7002 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 0.3232 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 0.0750 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 -0.7048 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -1.2008 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2261 -1.9807 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 -2.2286 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 -4.4779 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0851 1.1148 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 -0.8628 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9776 0.3829 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 1.4744 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 -0.1826 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.2093 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.6454 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8318 -1.2126 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4225 0.4362 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4505 1.0827 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 -0.1217 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 -1.7588 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 3.4895 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4302 4.8166 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 3.8615 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 3.9300 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -4.5958 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -4.1353 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 -2.6537 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4970 -3.1002 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 2.4080 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 1.8467 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7665 0.8676 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -0.5243 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -1.3881 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 -2.7325 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 -5.4039 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6643 -4.2338 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1004 -4.6755 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(cyclopropanecarbonyl)-7-[(4-methoxyphenyl)methyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,4'-piperidine]-3-one
4.2 InChl
InChI=1S/C22H29N3O4/c1-28-18-6-2-16(3-7-18)14-23-12-13-25-19(15-23)22(29-21(25)27)8-10-24(11-9-22)20(26)17-4-5-17/h2-3,6-7,17,19H,4-5,8-15H2,1H3
4.3 InChlKey
MMBHXRZXGAGDAN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2CCN3C(C2)C4(CCN(CC4)C(=O)C5CC5)OC3=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
