3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.8711 0.7250 -0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -2.1039 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 2.4904 0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 0.8148 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 1.9953 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 0.6120 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 -0.6444 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 1.6653 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 3.1140 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -0.8486 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 2.9659 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 0.2003 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 1.4580 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 2.3974 -1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 1.7382 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 -1.7699 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6637 -0.0401 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -2.5795 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 -1.4046 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -2.7623 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 -2.3102 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 -3.5863 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 -2.1267 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 4.0840 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 3.7955 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 3.3208 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 1.6051 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.5441 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 1.3873 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 0.9497 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 2.6375 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -2.4577 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6056 -1.3953 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -3.0767 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 -1.6392 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 -3.3310 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 2.2161 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3317 -4.0414 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8180 -4.3934 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -2.9635 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -1.3752 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -1.6235 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 -2.9009 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
9 24 1 0 0 0 0
10 12 2 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C19H20O4/c1-11(2)5-6-13-17-12(7-9-19(3,4)23-17)16(21)15-14(20)8-10-22-18(13)15/h5,7-10,21H,6H2,1-4H3
4.3 InChlKey
NYFIMGDPCRCSAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=CC3=O)O)C=CC(O2)(C)C)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 |
| 千斤拔 |
root of Philippine Flemingia |
Radix Moghaniae Philippinensis |
7. 相关靶点
8. 相关疾病
