3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.7937 0.9674 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 2.0804 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 -2.9778 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -2.4175 0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -0.2566 3.0775 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -1.7086 1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 -1.2849 0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7142 -0.0599 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4918 0.5692 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1333 -0.7636 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 1.5641 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 -1.7960 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 3.4742 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 1.1977 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -0.1384 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -1.1203 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -2.3870 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 2.9691 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -0.3333 -1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8225 3.8548 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 4.2509 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 3.8205 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -0.5185 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -0.9000 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -0.5526 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -2.2244 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 0.0840 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 -0.9313 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 -2.5818 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 -0.2735 -2.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 -1.6064 -2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8103 -0.9678 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 0.3780 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5908 -3.1776 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3533 -2.8584 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6210 -1.9942 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 3.2859 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -0.8171 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6039 0.6091 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 -0.9673 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 4.9016 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 5.3348 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 3.9852 2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 3.9984 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 4.8817 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 3.5812 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 3.2284 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -3.0219 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6875 -0.2569 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -2.9972 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.1234 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -3.6200 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 0.4856 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -1.8849 -3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 -0.4678 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 48 1 0 0 0 0
5 28 1 0 0 0 0
5 55 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 19 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl)-3-phenylprop-2-enoic acid
4.2 InChl
InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12+
4.3 InChlKey
SSJOJPHKKKSPGS-SFQUDFHCSA-N
4.4 Canonical SMILES
CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)C(=CC(=O)O)C4=CC=CC=C4)(C)C)C
4.5 lsomeric SMILES
CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C/C(=O)O)/C4=CC=CC=C4)(C)C)C
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
