3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.5263 0.2286 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 0.6440 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -1.8452 1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -3.8497 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -3.6458 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 2.1937 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -0.5660 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6379 -1.9459 0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7122 -0.3565 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 2.0790 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 0.4867 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 -1.7466 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 -0.0807 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 -2.6292 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 0.1732 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8303 2.6740 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7181 1.9368 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -2.3030 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2658 -1.4674 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 2.6489 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0049 2.4343 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.0296 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 0.9944 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0973 0.7086 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 1.6735 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 1.5307 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 -0.6710 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4293 -2.5636 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 3.7554 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 2.4048 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -1.8881 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 2.2399 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 2.3684 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 3.7415 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0199 2.0224 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 3.5174 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 1.9977 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -0.6097 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 1.1152 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 -1.1980 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8557 0.5885 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5146 2.3110 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -3.8184 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0692 1.9796 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C20H18O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,17-18,21-22,24H,1-2H3
4.3 InChlKey
CXIZZLWYTVCYIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(C(C3=O)O)C4=CC=C(C=C4)O)O)C
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 |
| 葫芦茶 |
Triquetrous Tadehagi |
Tadehagi triquetrum |
7. 相关靶点
8. 相关疾病
