3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-4.6484 -0.5657 0.1405 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -0.1461 -2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 0.0332 0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 2.6927 -0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 0.3616 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 -0.3277 -1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -1.9132 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 -0.6093 -0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 0.0239 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -0.0399 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 -0.7011 -1.0300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8435 -0.2063 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2543 1.5250 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 -0.6011 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 -0.4998 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 0.7899 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -1.6044 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3183 0.9750 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 -0.1298 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 -1.4195 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 2.3624 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 -0.2028 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 1.0325 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 -1.6141 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 -1.7754 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6176 -1.2603 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6818 0.0671 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 0.4013 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3991 2.0751 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 1.7193 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 1.9834 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8769 -0.4598 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 -0.1491 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5909 -1.6784 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 1.6535 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -2.6152 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2327 -2.2929 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 -0.4720 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3215 2.4469 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 3.0957 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 3.5949 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7714 0.1438 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
4.2 InChl
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)
4.3 InChlKey
FPMLHYFHLRTRMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)OS(=O)(=O)O)CO)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
