3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
5.9236 1.2671 -0.4805 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2654 -0.7705 -1.1399 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 -0.3106 0.9848 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8153 0.1013 -0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 2.2227 -0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -2.4132 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 -3.3570 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -3.5013 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 1.1504 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 -0.0093 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8394 -1.2113 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 2.4460 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -1.0354 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3113 1.1018 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -1.2640 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0403 -2.4187 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -2.2526 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 -0.1029 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -0.7776 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 3.0686 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -1.0123 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 -0.3003 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 3.3911 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 -0.2919 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -0.7695 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 -0.0573 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 3.1257 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1514 4.0122 2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6068 -0.0314 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 2.2900 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 3.1814 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 -0.1438 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 3.2903 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 -1.3762 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -0.1134 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 -0.9567 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 0.3149 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9940 1.9971 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 -3.1511 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 2.6161 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 2.5017 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 4.0758 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6598 4.1950 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 4.9719 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 3.3525 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 -4.1062 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 17 1 0 0 0 0
7 46 1 0 0 0 0
8 16 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
22 26 2 0 0 0 0
22 35 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3
4.3 InChlKey
OXHMDMVBLQNMGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)C(F)(F)F)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
