3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-4.3538 -1.0975 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -2.1750 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 2.4668 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 1.7464 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 0.4491 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 -0.1629 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 0.7386 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 -0.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 1.3003 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3982 0.1695 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 1.7292 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2595 -0.4685 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3031 -0.4761 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 1.1353 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -1.1851 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -1.5830 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 0.5674 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 -0.5376 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -1.7927 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 -0.2788 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -0.1720 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -0.1401 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 0.0726 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 0.1045 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 0.2108 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 2.0342 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 2.7887 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1644 0.1450 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 -1.5236 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -0.2933 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2102 0.1369 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -0.3063 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -1.5314 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -2.6407 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 -2.6735 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 2.6091 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -0.2765 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 -0.2196 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 0.1534 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0181 0.2114 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8854 0.4921 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 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 25 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
4.3 InChlKey
RQAMSFTXEFSBPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)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 |
| 狗脊 |
Cochinchina Cudrania |
Cudrania cochinchinensis |
| 毛果鱼藤 |
Hairypod Fishvane |
Derris eriocarpa |
| 乔木刺桐 |
Himalayan Coralbean Equivalent plant: Erythrina va |
Erythrina arborescens |
7. 相关靶点
8. 相关疾病
