3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.3753 -0.0759 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 -0.7073 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 -1.6897 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0761 0.7175 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 0.7509 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 1.3453 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 1.3797 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 2.1883 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -2.3364 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 -2.7985 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9684 -1.4574 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 1.0225 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 0.1550 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 -0.6033 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 -1.5216 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 0.2082 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 -0.7100 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 2.5335 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4320 0.7244 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 0.8747 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 0.0625 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.2635 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 -1.1735 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 1.5039 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 0.1035 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 0.1322 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 1.5412 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 0.5547 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 1.9683 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 2.0259 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 0.5910 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 2.5420 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4710 3.0760 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 -2.6485 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 -3.2673 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 -2.3925 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 -3.4982 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -3.3686 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 -0.5591 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -2.1903 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 0.8711 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 -0.7912 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9288 3.1731 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5742 2.7834 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 2.8036 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9985 0.9272 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3338 1.3412 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7407 -0.3274 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1182 1.5422 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6466 1.1340 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6274 -0.1461 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
4.2 InChl
InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
4.3 InChlKey
MGNFYQILYYYUBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2
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
