3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-0.7039 -1.2712 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 0.5573 -1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 0.1146 1.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9673 -0.7973 -0.0375 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3691 -0.4843 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 -0.9535 0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1562 0.5193 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0348 -1.7740 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 1.4055 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 1.5619 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 -0.5362 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 2.5007 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -0.8264 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 0.1515 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -0.4254 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 0.2574 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 0.3383 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9455 -1.2785 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -1.3990 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0124 0.2120 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 -1.8815 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1191 0.9586 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 0.3176 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0024 -2.7397 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 -1.9661 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 2.4925 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 2.9210 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 3.3170 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9223 2.1558 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 -1.3615 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 0.4168 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 -0.6399 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 0.5923 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,5R)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]pyridine
4.2 InChl
InChI=1S/C14H17NO/c1-10-4-5-11-7-13(10)14(16-9-11)12-3-2-6-15-8-12/h2-4,6,8,11,13-14H,5,7,9H2,1H3/t11-,13-,14?/m1/s1
4.3 InChlKey
CFPAFLNPSULJOL-AYBZEELNSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2C[C@H]1C(OC2)C3=CN=CC=C3
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
