3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.0550 2.0316 -0.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 0.9988 -1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 -1.4649 1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -0.9521 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 3.1940 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 0.6337 1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 1.9112 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -0.4023 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 0.0831 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 1.2613 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 0.8360 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 -0.5107 0.7233 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1313 -0.6434 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 0.4738 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 2.7380 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 2.8379 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -1.6352 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5512 -0.2717 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 1.6741 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 -1.8325 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 0.2030 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 2.5799 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 1.1096 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -3.0320 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 -1.8413 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 2.2957 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 0.8183 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 0.7162 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -4.2404 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 -3.0497 -1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 -0.2840 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -4.2492 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4911 -0.2982 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -1.6889 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -0.6985 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 3.1935 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 2.1098 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 3.5580 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 3.2442 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1321 3.6827 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 2.3133 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -1.7166 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 -2.5629 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -1.5864 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 -1.1861 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 0.5480 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5433 -0.0707 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 3.5065 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -3.0533 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -0.9261 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7485 1.7166 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 0.4419 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 -5.1750 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 -3.0566 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 -0.9805 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 0.0055 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 -5.1900 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 3.9521 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0428 -0.6009 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3044 -0.9944 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9288 0.6968 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 -2.0011 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6774 -2.4188 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -1.7499 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 55 1 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 35 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-phenyl-9H-xanthene-1,3-dione
4.2 InChl
InChI=1S/C28H30O6/c1-14(2)12-16(29)20-17(30)13-18-21(23(20)31)19(15-10-8-7-9-11-15)22-24(32)27(3,4)26(33)28(5,6)25(22)34-18/h7-11,13-14,19,30-31H,12H2,1-6H3
4.3 InChlKey
IUCQPLXKIAOHNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)C1=C(C2=C(C=C1O)OC3=C(C2C4=CC=CC=C4)C(=O)C(C(=O)C3(C)C)(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
