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
0.4165 2.7067 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 -1.0609 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -0.7456 -2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 0.0320 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 -0.8535 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.9127 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 1.8442 -0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7126 -1.7668 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 -1.6928 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 -0.0083 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 1.0629 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 0.1863 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 1.2418 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1763 -0.5340 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 -0.3663 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 0.5216 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 -1.4800 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 1.5711 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 0.3822 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 0.5864 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 2.4876 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -1.1871 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -2.4562 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 -2.3715 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8975 -1.1372 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 -2.1403 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 -2.5233 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 0.5030 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -0.6482 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 0.7396 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 0.0632 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 1.9298 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 3.2081 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 0.6569 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 -1.8665 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2577 -2.3491 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 -1.3525 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 -1.3589 -2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 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)phenol
4.2 InChl
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
4.3 InChlKey
NDAUXUAQIAJITI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(C1=CC(=C(C=C1)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
