3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.7222 -1.7924 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 2.3107 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2843 2.3249 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -1.9171 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7749 -0.8517 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 0.2731 0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7186 1.0042 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 -1.0710 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 1.0868 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 0.3114 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -1.0845 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 0.5110 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.9653 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.2173 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 -1.8262 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2874 -1.1749 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6939 1.1128 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6820 -0.5489 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 0.9049 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 0.6552 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 -1.0066 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 -0.4045 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.1218 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 2.0842 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 0.9119 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 -0.9615 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -1.7131 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -2.9114 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 1.9376 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 -1.0210 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7302 1.7746 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5064 0.2543 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 1.2363 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4260 1.1276 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4006 -1.8315 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 2.7278 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -2.8599 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0520 -1.5882 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1
4.3 InChlKey
BFVOQLBTLZMHPR-LLVKDONJSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC=C(C=C3)O)O
4.5 lsomeric SMILES
CC1=C(C2=C(C=C1O)OC[C@H](C2=O)CC3=CC=C(C=C3)O)O
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
