3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
3.6642 0.2084 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 2.8359 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1371 4.1470 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 -1.0539 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -2.2032 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 -2.3110 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.9519 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 0.2075 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 -1.2931 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 -0.9012 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6852 1.4613 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.8417 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 0.4115 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 1.5445 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 0.5718 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 2.7075 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 1.8170 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 -0.5280 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 3.0274 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -1.0265 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -1.0610 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -2.0656 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3230 -2.1002 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 -2.6024 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -2.0111 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 -3.1591 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 -2.9695 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0999 -2.7567 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -2.2332 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 -1.3180 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -0.4757 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3201 -1.8108 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2653 -0.0659 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 -0.6704 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4816 -1.7544 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 2.5834 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 2.9823 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 3.5497 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 1.9959 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -0.6190 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 -0.6808 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -2.4571 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -2.5186 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 -3.4116 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2,10-trimethyl-6-phenyl-3,4-dihydropyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C21H20O3/c1-13-19-15(9-10-21(2,3)24-19)11-17-16(12-18(22)23-20(13)17)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3
4.3 InChlKey
JOLJNTWASIKECV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1OC(=O)C=C3C4=CC=CC=C4)CCC(O2)(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
