3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-0.9599 -1.8661 1.4942 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 1.9453 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -1.4400 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 0.8216 -1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.1008 0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 -0.3819 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 0.1116 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 0.6193 1.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4944 -0.3848 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 0.5447 -1.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -1.8046 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6221 0.6367 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -0.4471 0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 1.7777 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 -0.3899 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 1.8350 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 0.7511 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -2.4294 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3946 1.0405 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 0.7805 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -0.8841 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 0.0146 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -0.7503 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -1.0316 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 0.6227 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9080 0.3285 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 1.5994 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 0.4231 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 -2.2764 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -2.4406 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -1.8458 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 2.6316 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 2.2145 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 2.7285 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 1.6839 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -3.2440 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 -2.8357 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9992 -2.0079 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 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 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(tert-butylamino)-1-hydroxyethyl]-3-chloro-2-methoxyphenol
4.2 InChl
InChI=1S/C13H20ClNO3/c1-13(2,3)15-7-10(17)8-5-6-9(16)12(18-4)11(8)14/h5-6,10,15-17H,7H2,1-4H3
4.3 InChlKey
GVQGQLZSAFQSJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=C(C(=C(C=C1)O)OC)Cl)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
