CAS号:482-44-0-欧前胡素 - Pentosalen-科华智慧

1. 主信息

英文名:	Pentosalen
中文名:	欧前胡素
CAS编号:	482-44-0
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
来源：	紫花前胡白花前胡拐芹防风明党参
结构类型：	香豆素类
其它名称或标识：	5-hydroxy-8-(1,1-dimethylallyl)psoralen 8-isoamylenoxypsoralen imperatorin

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%	160	点击购买	2-8℃	现货	-
科华智慧	100mg	≥95%(HPLC)	310	点击购买	2-8℃	现货	-
科华智慧	500mg	≥95%(HPLC)	1006	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%(HPLC)	1312	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	4320	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 34 36 0 0 0 0 0 0 0999 V2000 -0.9434 -0.8666 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -2.8863 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.7731 0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 4.0049 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -1.5421 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -0.5629 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.2763 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.7542 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 1.0826 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 0.0641 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.5430 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 2.4856 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 -1.0667 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -3.4831 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 3.4382 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -1.3609 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 3.1199 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -0.6488 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6298 -1.1093 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 0.6234 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 0.2970 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -2.7450 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 2.7446 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.1941 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -1.9306 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -4.5621 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 4.4852 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -2.2697 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.3484 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 -1.2848 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -2.0399 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 1.4246 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 0.9765 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.4819 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

4.3 InChlKey

OLOOJGVNMBJLLR-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -2.5 0 0
M  V30 2 C 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 O 1.73205 -1 0 0
M  V30 6 C 1.73205 1.02696e-15 0 0
M  V30 7 C 0.866025 0.5 0 0
M  V30 8 C 0.866025 1.5 0 0
M  V30 9 C 1.73205 2 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 O 3.54913 0.190983 0 0
M  V30 13 C 4.13692 1 0 0
M  V30 14 C 3.54913 1.80902 0 0
M  V30 15 C 4.16334e-16 2 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -0.866025 0.5 0 0
M  V30 18 O -1.73205 -1.30451e-15 0 0
M  V30 19 O 0 0 0 0
M  V30 20 C 5.19615 -1 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 20
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 11
M  V30 8 2 6 7
M  V30 9 1 7 19
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 15
M  V30 13 1 9 10
M  V30 14 1 10 14
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
百合	Bulb of Greenish Lily	Bulbus Lilii
白茅根	Lalang Grass Rhizome	Rhizoma Imperatae
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
臭山羊	Japanese Orixa	Orixa japonica
地耳草	all - grass of Japanese St. Johnswort	Herba Hyperici Japonici
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae

回顶

7. 相关靶点

基因靶点	靶点位置	参考文献
BAK1	6p21.31	24680709
BAX	19q13.33	24680709
CYP3A4	7q22.1	29945292
IL10	1q32.1	27185659
MCL1	1q21.2	24680709
NFKB1	4q24	29945292
NR1I2	3q13.33	29945292

回顶

8. 相关疾病

疾病名称	疾病类型	参考文献
Asthma	disease	27185659
Bronchial Hyperreactivity	disease	27185659
Colitis	disease	29945292
Liver neoplasms	group	24680709

回顶