CAS号:18642-23-4-补骨脂定 - Psoralidin-科华智慧

1. 主信息

英文名:	Psoralidin
中文名:	补骨脂定
CAS编号:	18642-23-4
化学分子式：	C₂₀H₁₆O₅
化学分子量：	336.3 g/mol
SMILES：	CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
来源：	补骨脂
结构类型：	香豆素类
其它名称或标识：	3,9-Dihydroxy-2-prenylcoumestan 3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone 6H-benzofuro(3,2-C)(1)benzopyran-6-one, 3,9-bis(acetyloxy)-2-(3-methyl-2-buten-1-yl)- 6H-benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)- psoralidin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	180	点击购买	2-8℃	现货	-

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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 1.2304 1.0249 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -2.9085 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 -2.3699 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -3.2188 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 3.1108 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -0.2573 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -0.6961 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.0490 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.1955 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.0595 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -0.4579 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.0677 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 0.1089 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 0.4126 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -2.4558 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -1.8197 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.6319 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -0.3367 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 2.2037 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 1.0427 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 0.7902 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 2.0360 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 2.3525 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 2.9134 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 3.3934 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.1668 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.1482 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 1.1578 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -3.6882 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -1.2971 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.1630 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 0.3372 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 0.6851 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -1.6915 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 2.1200 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 3.5721 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 3.4856 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 3.0635 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 4.2783 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 3.7092 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 3.8923 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one

4.2 InChl

InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

4.3 InChlKey

YABIJLLNNFURIJ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.41892 -4.46991 0 0
M  V30 2 C 3.29276 -3.96526 0 0
M  V30 3 C 3.29263 -2.95617 0 0
M  V30 4 C 4.16647 -2.45151 0 0
M  V30 5 C 4.16635 -1.44242 0 0
M  V30 6 C 3.33333 -0.961615 0 0
M  V30 7 C 3.33322 0.000201744 0 0
M  V30 8 C 4.16612 0.481211 0 0
M  V30 9 C 4.99913 0.000403404 0 0
M  V30 10 C 4.99925 -0.961414 0 0
M  V30 11 O 5.87321 -1.46585 0 0
M  V30 12 O 4.16606 1.44363 0 0
M  V30 13 C 3.3331 1.92454 0 0
M  V30 14 O 3.33304 2.92454 0 0
M  V30 15 C 2.4997 1.44353 0 0
M  V30 16 C 2.49976 0.48111 0 0
M  V30 17 O 1.66686 0.000100887 0 0
M  V30 18 C 0.8334 0.481009 0 0
M  V30 19 C 0.833342 1.44343 0 0
M  V30 20 C -0.000116471 1.92434 0 0
M  V30 21 C -0.833016 1.44333 0 0
M  V30 22 C -0.832958 0.480909 0 0
M  V30 23 C 0 0 0 0
M  V30 24 O -1.69897 -0.0191176 0 0
M  V30 25 C 4.16672 -4.4697 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 25
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 19
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 17 18
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 2 22 23
M  V30 28 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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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
破故纸	fruit of Malaytea scurfpea	Fructus Psoraleae Corylifoliae

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7. 相关靶点

基因靶点	靶点位置	参考文献
BCL2	18q21.33	28588318
LGALS13	19q13.2	28588318
NFKB1	4q24	28588318

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8. 相关疾病

疾病名称	疾病类型	参考文献
Carcinogenesis	phenotype	28588318
Prostatic Neoplasms	group	28588318

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