3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
2.0053 -1.3822 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -1.6426 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -0.3714 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -0.1987 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 0.4647 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 0.6630 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 -0.6611 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -0.2862 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 1.8518 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 0.3501 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4958 2.4881 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 1.7373 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -2.4168 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 -0.5960 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 0.0643 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 1.5140 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 1.0370 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6252 -1.1757 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7986 0.1832 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -1.3776 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6267 2.4724 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 3.5677 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -1.8373 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 2.2396 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 -3.3211 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 -1.8816 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -2.7218 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 0.3545 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7389 -1.1433 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -1.1980 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 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-(2,3-dimethoxyphenyl)propan-2-ol
4.2 InChl
InChI=1S/C11H16O3/c1-11(2,12)8-6-5-7-9(13-3)10(8)14-4/h5-7,12H,1-4H3
4.3 InChlKey
QBHYYRNYYWZERD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=C(C(=CC=C1)OC)OC)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
