3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-2.3652 1.7428 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 1.2987 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 0.4889 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 0.4956 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -0.2545 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -0.2513 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 0.4445 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 -0.2383 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 0.8384 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7686 -0.3945 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 1.4704 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -1.6494 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 -1.6461 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -2.3452 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 1.5305 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 0.4327 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -0.5375 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0071 -1.1257 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 1.4537 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -0.0618 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 1.4278 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -1.0298 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 -1.0196 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 0.2299 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 2.2466 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 0.9409 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 2.0059 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 -2.2295 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -2.2384 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -3.4314 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 1.5432 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 1.9549 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 4 1 0 0 0 0
2 32 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
4.2 InChl
InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3
4.3 InChlKey
UGPWRRVOLLMHSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC(=CC=C1)C(C)(C)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
