3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.4430 -0.6069 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 0.9997 1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 -2.5126 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -1.5847 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2869 0.4791 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 0.8600 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 1.2363 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 0.2384 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -0.6049 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1013 1.6622 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7286 -0.0337 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 0.1651 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -1.5313 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -0.7541 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -1.6045 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -0.8267 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9932 -0.0103 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 0.8400 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 -0.1379 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 1.6037 -1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 0.6260 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 1.4967 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2596 -0.0024 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 1.6817 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 1.2699 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 2.2335 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 2.0146 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 1.3644 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 2.5044 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -0.3480 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8862 -0.9175 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4578 0.7312 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 -2.1899 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 0.8104 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -3.0098 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 0.9511 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 -0.8083 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 2.2819 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 0.5431 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 2.0914 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-phenylmethanone
4.2 InChl
InChI=1S/C18H18O4/c1-18(2)9-8-12-14(22-18)10-13(19)15(17(12)21)16(20)11-6-4-3-5-7-11/h3-7,10,19,21H,8-9H2,1-2H3
4.3 InChlKey
IZKXPLQWLQOBPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C(C(=C2O)C(=O)C3=CC=CC=C3)O)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
