3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
6.2373 -1.0148 -0.7903 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7377 0.9334 0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 0.2522 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -0.7439 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8673 1.1387 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -1.6013 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 0.3427 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 -0.7391 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 1.0321 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3651 0.1335 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 0.4917 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2198 -0.8718 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 1.4116 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.3218 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 0.9618 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 -0.4050 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 -0.2606 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -1.4546 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 1.8546 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1556 1.7197 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5564 -2.3041 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -2.2019 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8279 -0.1203 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9158 1.0194 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 -1.3625 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8840 -0.2709 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 1.5844 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3250 1.7899 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -0.3807 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 -0.6013 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -1.6201 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 2.4768 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -2.3903 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 1.6893 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(4-bromophenoxy)ethyl]piperidine
4.2 InChl
InChI=1S/C13H18BrNO/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2
4.3 InChlKey
PDUKJODPFIFHNK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)Br
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
