3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-5.0626 -0.7730 0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -3.9137 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 -3.2994 -0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 2.5604 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8174 -0.2008 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 1.1554 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -0.5312 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 -1.7815 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 -1.0935 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 2.1943 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -2.6878 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 -2.3439 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 3.2731 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -2.1214 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 4.2778 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 3.5611 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 -1.0160 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 -0.2750 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 -1.2867 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4627 1.0537 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0421 -0.6730 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 2.0109 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0523 0.2840 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7677 1.6261 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5833 1.4797 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 1.0725 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7902 0.1826 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 2.0628 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 -3.0448 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -0.0144 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 4.0161 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 5.2718 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 4.3265 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 3.0234 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0776 3.3187 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 4.6264 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -2.3098 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1868 0.1879 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -4.4012 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 1.3961 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2789 -1.7144 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2469 3.0543 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0568 -0.0285 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5827 2.1191 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+
4.3 InChlKey
BLZGPHNVMRXDCB-UXBLZVDNSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=C(C=C1O)O)C(=O)C=CC2=CC=C(C=C2)O)C
4.5 lsomeric SMILES
CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C
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 |
| 补骨脂 |
Malaytea Scurfpea |
Psoralea corylifolia |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
| 构树白皮 |
Common Papermulberry Bast |
Broussonetia papyrifera |
| 破故纸 |
fruit of Malaytea scurfpea |
Fructus Psoraleae Corylifoliae |
7. 相关靶点
8. 相关疾病
