3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.0874 -1.1210 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 2.0643 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 1.0252 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 -0.0808 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 1.3324 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 0.5356 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 -0.7798 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 -0.3969 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 -0.2081 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 1.6279 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 0.7868 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -1.8359 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9794 -0.2695 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 -1.5802 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 -0.0281 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3651 -1.0721 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 2.1428 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -1.4147 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3133 -0.3547 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7636 0.3004 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -0.0291 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -1.2226 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 0.4975 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 2.6549 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -2.8611 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 -2.4226 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 2.0720 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -1.7736 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -1.6042 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2550 -0.5681 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-hydroxy-2,2-dimethylchromen-6-yl)ethanone
4.2 InChl
InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3
4.3 InChlKey
GHZRKUIAWAOWRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C2=C(C=C1)OC(C=C2)(C)C)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
