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
-5.3055 2.0787 0.1360 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 1.1126 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -2.6042 -1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -1.6756 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9374 -0.9387 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5784 -0.7497 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 -1.1552 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -0.0328 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 -0.2571 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -0.3991 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0145 -0.4658 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 0.6568 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 0.4403 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 0.5858 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 0.4437 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 0.9362 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 2.0240 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -2.3231 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -1.8572 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 0.1456 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -0.5222 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 -0.7480 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -3.1620 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -3.2690 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 -0.6386 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6978 1.3440 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5198 0.9612 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 0.7106 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8059 2.4698 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 2.8442 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 1.5079 -1.7226 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-bromophenyl)-(4-methoxyphenyl)methanamine
4.2 InChl
InChI=1S/C14H14BrNO/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
GSXAISCLDOQZOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)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
