3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.7171 -0.5214 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6276 0.9642 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -0.4812 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8755 -0.4619 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 0.7595 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3701 -0.2526 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9578 0.9278 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -0.5409 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -0.5829 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 0.6055 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 0.5832 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -1.8074 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 -0.6620 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -1.8484 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 1.7696 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 -0.6842 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6705 1.7288 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 0.5042 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -1.3862 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -1.4003 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 0.3308 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 1.6536 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 0.6957 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 -0.1748 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 -1.1186 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3734 0.1156 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1701 1.8604 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 1.7673 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 -1.4101 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 0.3560 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7006 1.5591 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 -2.7398 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 -2.8169 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 2.7382 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -1.6299 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 2.6537 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 0.4732 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(naphthalen-2-ylmethoxy)piperidine
4.2 InChl
InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
4.3 InChlKey
MJJDYOLPMGIWND-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1OCC2=CC3=CC=CC=C3C=C2
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
