3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
3.4000 -3.6475 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 2.3290 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1115 -0.6168 -0.2259 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7952 2.6019 -0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 0.3619 0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 -0.7267 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 0.7645 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 -1.2477 -0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8478 1.6949 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 1.4416 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 0.9622 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -1.5045 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 -2.7054 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -1.0588 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 -2.9080 0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8130 3.0920 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 1.1371 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 0.4962 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 0.4902 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 -0.1204 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 -0.1235 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0195 -0.7124 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -0.8524 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 1.2586 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 2.1451 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 1.6751 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 0.9270 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 2.0228 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 0.4615 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -1.3126 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 -1.3915 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -3.3971 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -2.8855 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -1.4677 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -1.5942 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -3.4560 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2820 2.3031 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6032 3.6067 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 3.8216 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 -4.5108 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 0.9598 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.1482 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 -0.1407 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9345 -1.2044 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 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 15 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
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8aS)-7-hydroxy-1'-methylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
4.2 InChl
InChI=1S/C16H22N4O2/c1-18-9-16(10-18)11-19(7-13-5-14(21)8-20(13)16)15(22)12-3-2-4-17-6-12/h2-4,6,13-14,21H,5,7-11H2,1H3/t13-,14+/m0/s1
4.3 InChlKey
GCAKEYDXPFVXMG-UONOGXRCSA-N
4.4 Canonical SMILES
CN1CC2(C1)CN(C[C@H]3N2C[C@@H](C3)O)C(=O)C4=CN=CC=C4
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
