3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.5669 -1.4665 0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 2.5882 0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 -2.5405 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 2.9373 0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.9549 -0.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 2.0460 -1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -1.4372 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9843 0.4144 0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2108 0.9496 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 -0.9257 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1839 1.3775 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5257 0.7740 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -0.6131 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 0.3248 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6653 1.5816 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 -1.1898 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 0.9971 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 -0.3847 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 0.9032 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 -0.8457 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.8522 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 0.3110 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 -1.4380 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -0.8596 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 -3.3055 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -1.0958 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 0.3074 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 0.7843 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 2.0390 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3416 -1.6702 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -0.8520 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 -1.3028 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 2.2283 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 1.3063 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.7057 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9073 0.7610 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -2.3483 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 3.2155 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 -4.3603 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 -3.0156 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3862 -3.1796 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 2.2971 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 -1.7680 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7355 -0.1236 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 -1.5304 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3313 -0.9054 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 38 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 19 1 0 0 0 0
6 42 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)7-13(10)21)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3
4.3 InChlKey
UFYRDFXCXPHUDD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1OC)OC)OCC(C2=O)CC3=C(C=C(C=C3)O)O)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
