3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
2.1309 -3.0093 0.3614 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 0.0495 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9028 2.3662 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8143 0.1453 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 -0.0240 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -0.0458 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3578 0.1225 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 -0.1742 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -0.1473 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 0.1286 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 1.0857 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 -1.3104 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -1.0682 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 1.3312 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 1.1560 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3264 -1.2401 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 -0.0068 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 -1.0624 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 1.3372 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 0.1402 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6171 0.2261 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -0.9913 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6418 0.7634 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -0.6818 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 1.0542 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -1.0763 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 0.6523 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -0.7829 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 1.9973 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -2.0119 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 2.2702 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 -2.1401 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4098 -2.0017 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2710 2.2771 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8416 2.2272 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 0.2901 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1770 1.1511 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2644 -0.6292 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1497 -0.7674 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-bromo-5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C16H18BrNO3/c1-21-16-9-14(17)12(8-15(16)20)10-18-7-6-11-2-4-13(19)5-3-11/h2-5,8-9,18-20H,6-7,10H2,1H3
4.3 InChlKey
JBFKJIRYXUAQSW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)Br)CNCCC2=CC=C(C=C2)O)O
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
