3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-2.8216 3.1159 -0.0510 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.1341 -2.4460 0.7437 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -0.4335 -2.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -0.5354 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 0.6497 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 0.1027 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -0.1514 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -0.8190 -0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4614 -0.3235 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 1.6229 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -0.3384 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 -0.4290 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -1.4192 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0840 0.9098 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3763 1.2694 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9256 -1.0597 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2972 0.2846 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -1.5496 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -0.4395 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 0.9290 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -1.9093 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2482 0.1397 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 -1.4101 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -0.0292 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0523 2.0215 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 1.9469 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 2.1237 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -0.0462 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 0.1226 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 -1.4277 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3371 -2.4649 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 1.6776 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 -0.6519 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2754 -0.0657 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 1.6248 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol
4.2 InChl
InChI=1S/C12H18Br2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
4.3 InChlKey
PLFUBWPEUSILSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)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
