3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.0919 -0.5902 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4931 3.2641 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9306 2.3712 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -2.3408 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 -0.6094 2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 -0.5271 -2.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 0.4700 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3923 1.8004 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1718 0.1029 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 0.9534 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 2.1161 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4362 -0.3355 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 1.1379 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 -1.4424 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 -0.0450 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9888 -0.0865 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -1.2604 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 0.0265 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3316 -0.4238 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 -0.3823 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8576 -0.5718 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 -3.6273 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 0.5413 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 2.6058 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 1.7769 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.4180 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 0.0893 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5814 0.0282 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 0.1618 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9042 -0.8348 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 3.0609 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -0.4676 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 -0.3593 -3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 -3.8271 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3532 -3.7596 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -4.3690 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 30 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
4.3 InChlKey
YEYLMQKEGSQNGZ-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O
4.5 lsomeric SMILES
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 艾纳香 |
Balsamiferous Blumea |
Blumea balsamifera |
7. 相关靶点
8. 相关疾病
