3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.3210 1.0598 -1.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 -0.6131 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 1.1788 1.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9514 2.3968 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9826 0.7710 1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 -3.6167 -0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3862 1.4339 -0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4220 0.3051 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 0.4321 0.1845 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9873 1.6598 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 1.1390 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.6096 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 0.9270 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 2.7243 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -0.9813 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3792 0.9785 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 1.7353 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 1.5233 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 0.3995 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 0.5579 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 1.5049 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 0.1491 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 -0.8278 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8875 -2.0819 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1250 -0.1421 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 -2.0898 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8562 -2.3561 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 -2.3821 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6254 -1.4121 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8498 -3.4768 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0210 -1.5058 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7001 0.1183 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 0.6018 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 0.0847 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 1.9540 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 2.5857 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8603 3.0592 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 3.5326 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -1.3197 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -0.8594 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 2.0833 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 2.5199 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 1.7185 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 0.1260 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 0.3950 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8233 -2.7156 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 -2.8492 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 0.9375 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6680 -1.6395 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8699 -3.0813 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7661 -4.1535 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6862 -4.0652 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8299 -2.1072 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0489 -1.1301 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 -0.6329 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 1.5887 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2313 -3.6451 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 48 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 56 1 0 0 0 0
6 28 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
10 18 2 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 24 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 29 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)7-6-16(24(17)29)21-13-19(28)23-18(27)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-27,29H,4,9,13H2,1-3H3
4.3 InChlKey
PCZZLTRWCMPYNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(O1)C=CC(=C2O)C3CC(=O)C4=C(C=C(C=C4O3)O)O)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 |
| 桑白皮 |
Cortex Mori |
- |
7. 相关靶点
8. 相关疾病
