3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
5.5007 0.5826 0.3812 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 2.6737 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 -1.2073 1.1005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4186 0.4758 -0.6080 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2177 1.6224 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 0.5037 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 1.5646 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -0.9148 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -0.0156 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 1.0467 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 -1.7582 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3039 0.0090 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 1.0714 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -3.0267 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.5526 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8289 2.6554 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -2.4490 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 -3.3865 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 0.6025 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.5821 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 2.5863 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 0.6187 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8254 1.6086 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 -0.4399 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 1.4452 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 3.5571 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -1.4688 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -0.3989 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 1.4947 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 -3.7334 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 2.7625 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3390 3.4897 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3113 1.7319 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 -2.6801 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 -4.3698 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)-N-methyl-3-pyridin-2-ylpropan-1-amine
4.2 InChl
InChI=1S/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3
4.3 InChlKey
UICFCNIVUDNZSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
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
