3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
-1.9465 -1.0617 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9079 1.4363 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -0.0545 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5084 1.3802 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 -0.6726 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2260 0.6619 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8160 -0.3065 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.3081 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.7227 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 0.9630 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 -1.6986 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.0634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 -1.3935 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 0.2555 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -0.8609 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 2.1669 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 -1.3392 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -0.1739 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 0.3669 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 -0.1763 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -1.3409 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 0.3650 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9068 2.7603 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 2.0038 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0029 -2.7389 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 -2.2221 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4470 -1.4692 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -1.4706 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -0.4179 0.0049 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
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,2-dimethylchromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3
4.3 InChlKey
ZAJTXVHECZCXLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)C
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
