3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-5.1635 2.0180 0.1381 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 1.0905 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -2.5953 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 -1.6682 0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9236 -0.9401 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -0.7340 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 -1.1631 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2726 -0.0346 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0605 -0.2393 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 -0.3783 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -0.4807 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 0.6479 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 0.4249 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 0.6112 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 0.4723 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 0.9668 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 2.0018 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -2.3157 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -1.8647 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 0.1489 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5733 -0.5085 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8792 -0.7288 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 -3.1472 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -3.2654 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6737 -0.6584 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 1.3352 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5202 0.9895 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 0.7448 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8111 2.4419 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 2.8262 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9175 1.4867 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-chlorophenyl)-(4-methoxyphenyl)methanamine
4.2 InChl
InChI=1S/C14H14ClNO/c1-17-13-8-4-11(5-9-13)14(16)10-2-6-12(15)7-3-10/h2-9,14H,16H2,1H3
4.3 InChlKey
CCICTLJYDLLZDO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)N
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
