3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.2557 -0.7762 -0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 2.9376 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 1.8341 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -2.9110 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 -0.3567 -2.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 -0.5251 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 0.3669 0.5198 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0226 1.6436 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9131 0.1278 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2726 0.5948 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 1.8321 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -0.6415 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6682 0.6564 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -0.0064 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 0.0431 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -1.8202 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 -0.5256 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -1.7610 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8997 -0.2258 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 -0.1763 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6625 -0.3107 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 0.4481 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 2.5118 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 1.6055 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 0.0467 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 0.1459 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 -2.7849 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4967 -0.4882 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 -0.2414 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3084 1.6544 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 -2.6854 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 -0.2693 -2.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 -0.5935 -0.7351 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 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 21 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 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 2 0 0 0 0
9 15 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 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
4.3 InChlKey
SBHXYTNGIZCORC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 绿绒蒿 |
all-grass of entire meconopsis |
herba meconpsis integrifoliae |
7. 相关靶点
8. 相关疾病
