3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
0.1018 -3.0342 0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 -4.8229 0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -2.6416 0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -0.3788 -0.1735 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5233 -0.9555 -0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 2.2826 -0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -1.6380 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 -1.3350 0.4479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2118 -1.5251 -1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7100 -0.7989 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -0.3400 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7028 -1.8355 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 -1.1160 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7306 -2.7827 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -1.7271 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3441 -3.6224 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 0.6195 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 -1.2156 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 2.0068 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 -0.0606 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 2.8085 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 2.4903 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 -0.2301 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 1.2045 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 4.0939 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 3.7756 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 0.8552 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 4.5774 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 2.0794 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1306 3.2664 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 -1.0231 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 -2.2222 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -0.5114 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 0.2689 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -0.9937 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 -0.5707 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 0.6430 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -1.6797 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -2.8917 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -0.4323 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -2.1347 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 -3.7959 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 -2.6634 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -1.7563 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -1.9845 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 0.5937 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6587 0.4008 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 -2.1535 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1484 -1.3436 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 2.4554 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 1.8754 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 -1.2012 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 1.4011 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 4.7198 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 4.1520 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3354 0.7355 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 5.5784 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 3.4746 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 4.1579 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1902 3.0881 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 24 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-benzyl-1'-[(6-methylpyridin-3-yl)methyl]spiro[5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-1,4'-piperidine]-3-one
4.2 InChl
InChI=1S/C24H30N4O2/c1-19-7-8-21(15-25-19)17-26-11-9-24(10-12-26)22-18-27(13-14-28(22)23(29)30-24)16-20-5-3-2-4-6-20/h2-8,15,22H,9-14,16-18H2,1H3
4.3 InChlKey
PPNSHECXFBAGMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C(C=C1)CN2CCC3(CC2)C4CN(CCN4C(=O)O3)CC5=CC=CC=C5
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
