3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.3905 -0.7334 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 3.0202 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 1.9764 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8991 -0.3101 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -0.3660 -2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.6338 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -2.7796 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 -0.4039 2.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 0.3788 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0550 1.6837 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 0.1084 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 0.6828 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 1.9028 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 -0.5680 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 -0.0070 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 0.7758 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 -0.0250 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 -1.7285 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.3888 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 -0.2559 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.6379 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8999 -0.2737 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -0.3893 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5597 -0.3121 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 -0.2163 -3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7347 0.5004 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 0.4380 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 2.5278 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 1.6709 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 0.0889 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 0.0644 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 -2.7003 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 2.7026 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -3.5466 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 -0.2934 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6364 -0.2395 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3563 -1.2422 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2457 0.5469 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2126 -0.3294 -4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 -1.0067 -3.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 0.7865 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 1.1001 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 1.1139 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7671 0.1435 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 21 1 0 0 0 0
7 34 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
14 18 1 0 0 0 0
15 20 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
22 23 2 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 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 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O8/c1-23-14-5-8(4-10(20)17(14)24-2)12-6-9(19)15-13(26-12)7-11(21)18(25-3)16(15)22/h4-5,7,12,20-22H,6H2,1-3H3/t12-/m0/s1
4.3 InChlKey
HMTSHCGCQPCGLA-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)O)C2CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)OC)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
