3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
7.2338 0.5046 -0.0659 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 -0.5661 -0.8774 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.4548 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 -1.2678 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2972 -0.8180 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 -0.5841 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 0.5274 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -1.3736 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -0.0410 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 -1.9013 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -0.0413 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -0.5978 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5369 0.7467 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 0.8631 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4201 -0.4764 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 1.9462 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 1.0785 1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 1.1288 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 0.4172 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 -1.2870 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 1.0395 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 1.2843 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 -0.7279 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -2.2112 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 0.7737 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 -0.7180 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -2.6388 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -2.4032 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 1.3163 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4794 -0.2047 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 -1.2947 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 -0.8854 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 2.2317 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 2.8117 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 1.7273 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3799 1.5859 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 1.7448 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 0.2107 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0499 1.8098 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(5-bromothiophen-2-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C14H20BrNO2S/c1-14(2,3)18-13(17)16-8-6-10(7-9-16)11-4-5-12(15)19-11/h4-5,10H,6-9H2,1-3H3
4.3 InChlKey
QVNIZQOHTHARMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=C(S2)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
