3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
-3.2243 0.6000 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 -0.6489 0.2065 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 1.3569 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2062 -0.6491 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4748 1.1424 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 -0.2173 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 0.7627 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 -1.4062 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4648 -1.2715 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -0.5820 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 -1.0027 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.4710 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -0.3621 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 1.1117 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 0.6951 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 2.4093 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 -1.2229 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 1.1908 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 1.9084 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -0.0898 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 -0.9387 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 1.3710 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 0.8549 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -1.5657 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -2.3861 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -2.3236 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 -1.2926 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -1.8236 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 0.7991 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -0.6860 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 1.9331 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9622 1.1938 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 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 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 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 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-8-oxa-3-azabicyclo[3.2.1]octane
4.2 InChl
InChI=1S/C13H17NO/c1-2-4-11(5-3-1)8-14-9-12-6-7-13(10-14)15-12/h1-5,12-13H,6-10H2
4.3 InChlKey
FWPBWDMKQQRHHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CN(CC1O2)CC3=CC=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
