3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
5.3520 -1.9557 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 -0.0186 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8400 0.2594 -2.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2139 -1.9433 -0.6261 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9036 -0.4230 0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 -1.2028 -1.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2461 0.4419 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 -1.4214 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 -1.8958 0.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5169 -0.8703 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 -2.6156 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -1.1372 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 -1.9729 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5485 -0.6507 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 -1.4592 -2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9202 -0.7317 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 -2.3502 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 0.6932 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.3359 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 -0.1310 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 -1.1785 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 1.2757 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 1.9253 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -0.9140 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1909 1.4580 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 2.8503 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 2.1446 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2800 0.6609 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 3.9950 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 3.2892 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 4.2145 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3454 -2.7376 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 0.0836 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -1.5911 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1391 -3.4791 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 -2.9142 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 -1.3523 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -0.0651 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5142 -3.0135 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 -1.7295 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -0.8572 -3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 -2.5136 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 -0.5049 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 0.0825 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 -3.2706 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5489 -1.5962 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1620 0.9385 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 0.4060 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -0.1761 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 -2.1840 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1354 -1.1793 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 1.4813 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 2.0232 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4941 -1.6536 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -1.0689 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 2.4588 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7162 1.4191 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 2.6905 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 1.4883 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0919 -0.0656 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7289 1.6535 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8863 0.5785 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 4.7156 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4141 3.4655 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 5.1069 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
27 30 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-benzyl-7-(1-methylpiperidine-4-carbonyl)spiro[5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-3,4'-oxane]-1-one
4.2 InChl
InChI=1S/C24H34N4O3/c1-25-11-7-20(8-12-25)22(29)26-13-14-27-21(18-26)23(30)28(17-19-5-3-2-4-6-19)24(27)9-15-31-16-10-24/h2-6,20-21H,7-18H2,1H3/t21-/m1/s1
4.3 InChlKey
VZWNEUHGZFQJGD-OAQYLSRUSA-N
4.4 Canonical SMILES
CN1CCC(CC1)C(=O)N2CCN3[C@H](C2)C(=O)N(C34CCOCC4)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
