3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-3.7790 1.0661 0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 1.5418 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 1.8201 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 0.2770 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -0.9433 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 0.4390 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -1.2118 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9236 0.8198 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 0.5449 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -0.6836 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 -1.7897 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 -1.5026 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 0.6861 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 -1.2157 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 -0.4075 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 -0.9247 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 1.0605 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 -0.9184 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 -0.2534 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3068 0.6231 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4508 -0.2891 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7040 -1.8377 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0749 1.8992 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 0.3307 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4902 0.6778 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7340 1.6195 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 0.2040 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 0.0432 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -2.8610 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0768 -2.5786 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5520 2.3363 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 -2.2888 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 -1.9633 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 -0.3667 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -1.5425 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3974 0.5102 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0066 0.3937 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 1.6742 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -0.9151 2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5409 0.7191 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4549 -0.6961 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C19H20O3/c1-12(2)5-6-14-10-15-9-13-7-8-19(3,4)22-17(13)11-16(15)21-18(14)20/h5,7-11H,6H2,1-4H3
4.3 InChlKey
RYVQKSTVAJMYJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=CC3=C(C=C2OC1=O)OC(C=C3)(C)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
