3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-3.7743 0.3301 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 -1.4778 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 3.0829 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 1.9697 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2091 -0.2650 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7071 1.3969 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 0.5496 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -0.5249 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 1.7610 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 -0.3884 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1045 2.6936 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 0.8174 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 1.8949 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 2.8705 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -1.8220 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4681 1.6524 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 0.8592 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 0.9380 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 -0.2606 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -2.7667 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9232 -1.3472 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -0.2613 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -3.2696 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -0.6632 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8167 0.1395 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -4.2113 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 -2.9081 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 -0.6643 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2099 0.1384 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 -0.2635 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 3.5186 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4016 3.8178 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -2.3338 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 -1.6321 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 2.4016 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9254 0.7280 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 1.9971 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 1.5810 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 0.6103 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1501 -0.0675 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -3.0757 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 -2.2731 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 3.0866 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 -0.9777 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 0.4563 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -3.7610 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 -5.1468 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -4.4577 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2721 -3.7829 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 -2.6091 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 -2.0871 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 -0.9795 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7912 0.4519 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4806 -0.5712 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 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 43 1 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 54 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
4.3 InChlKey
HGHOPAZIUPORIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)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 |
| 高灰毛豆 |
High Tephrosia |
Tephrosia elata |
| 攀援鱼藤 |
Climbing Jewelvine |
Derris scandens |
| 塞内加尔刺桐 |
Senegal Coralbean |
Erythrina senegalensis |
| 三小叶山豆根 |
Trifoliate Euchresta |
Euchresta japonica |
7. 相关靶点
8. 相关疾病
