3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-2.6888 -0.1828 1.4124 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1172 -0.3097 1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -0.0385 0.0558 N 0 3 2 0 0 0 0 0 0 0 0 0
1.0132 0.5143 -0.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 0.8469 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7895 0.5898 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 2.2800 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 2.0128 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8082 2.8947 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 -1.4094 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 0.2758 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -2.4176 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 -3.8168 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 0.1286 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 1.0985 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 -1.2211 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6763 0.7185 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -1.6013 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 2.5524 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 -2.2836 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 -0.6315 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 0.8300 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 -0.0332 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 0.5693 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 2.9022 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 2.2998 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 2.0086 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 2.4326 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 3.0228 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 3.8917 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -1.3135 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -1.7374 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -2.1163 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 -2.4910 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 1.3053 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 -4.1924 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8607 -4.5087 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -3.8204 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 1.4606 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 -2.6486 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 2.7760 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 2.8476 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 3.1804 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1115 -2.4052 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 -2.0761 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -3.2518 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 -0.9274 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(2,6-dimethylphenyl)-1-oxido-1-propylpiperidin-1-ium-2-carboxamide
4.2 InChl
InChI=1S/C17H26N2O2/c1-4-11-19(21)12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-,19?/m0/s1
4.3 InChlKey
RVWGBWHPDXEKHY-FUKCDUGKSA-N
4.4 Canonical SMILES
CCC[N+]1(CCCCC1C(=O)NC2=C(C=CC=C2C)C)[O-]
4.5 lsomeric SMILES
CCC[N+]1(CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C)[O-]
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
