3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
1.1141 -2.4721 -0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 1.9229 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 0.6122 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 0.3002 -0.9093 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 -1.0954 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 -0.3156 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1541 -1.0744 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 1.1247 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 0.3314 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 -0.6403 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 1.1642 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -0.7369 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 -0.1194 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 -0.3158 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8089 0.1907 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 1.1234 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.8259 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 -0.3533 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 -1.6622 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 -1.5960 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 1.7166 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 1.5953 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3118 0.2703 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 0.8479 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0071 -2.7807 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2574 -1.1452 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -0.0257 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 -0.3870 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 2.0146 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 0.3572 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 1.4146 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 25 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexan-1-one
4.2 InChl
InChI=1S/C12H15NO3/c1-16-11-3-2-9(8-13-11)12(15)6-4-10(14)5-7-12/h2-3,8,15H,4-7H2,1H3
4.3 InChlKey
VQZVMRZEBPGSFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C(C=C1)C2(CCC(=O)CC2)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
