CAS号:482-45-1-异欧前胡素 - Isoimperatorin-科华智慧

1. 主信息

英文名:	Isoimperatorin
中文名:	异欧前胡素
CAS编号:	482-45-1
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
来源：	珊瑚菜羌活宽叶羌活拐芹升麻
结构类型：	香豆素类
其它名称或标识：	iso-imperatorin isoimperatorin

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%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	528	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 34 36 0 0 0 0 0 0 0999 V2000 1.2924 0.6525 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 3.0522 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 -1.7797 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -4.0688 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 1.8423 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.6334 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -0.5776 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.7918 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 -0.5648 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 0.6135 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.2217 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -1.8585 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.6210 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 3.9102 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -2.9985 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 0.6190 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -3.0144 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -0.3295 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 -0.1500 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.6159 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 0.6145 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 3.6598 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.8893 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -0.2368 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.5238 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 4.9594 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -3.9553 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 1.5077 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -0.9584 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6684 -0.1652 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 0.7975 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -2.4673 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.7610 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.6524 -1.7601 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 8 1 0 0 0 0 2 14 1 0 0 0 0 3 9 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 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 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

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4. 国际命名与标识

4.1 IUPAC Name

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

4.2 InChl

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

4.3 InChlKey

IGWDEVSBEKYORK-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)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 0.780994 -4.30902 0 0
M  V30 2 C 0.780994 -3.30902 0 0
M  V30 3 C -0.0850311 -2.80902 0 0
M  V30 4 C -0.951057 -3.30902 0 0
M  V30 5 O -1.81708 -2.80902 0 0
M  V30 6 C -1.81708 -1.80902 0 0
M  V30 7 C -2.68311 -1.30902 0 0
M  V30 8 C -3.54913 -1.80902 0 0
M  V30 9 C -4.41516 -1.30902 0 0
M  V30 10 C -4.41516 -0.309017 0 0
M  V30 11 O -5.28118 0.190983 0 0
M  V30 12 O -3.54913 0.190983 0 0
M  V30 13 C -2.68311 -0.309017 0 0
M  V30 14 C -1.81708 0.190983 0 0
M  V30 15 C -0.951057 -0.309017 0 0
M  V30 16 C -0.951057 -1.30902 0 0
M  V30 17 C 2.498e-16 -1.61803 0 0
M  V30 18 C 0.587785 -0.809017 0 0
M  V30 19 O 0 0 0 0
M  V30 20 C 1.64702 -2.80902 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 16
M  V30 8 2 6 7
M  V30 9 1 7 13
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 15 19
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
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
百合	Bulb of Greenish Lily	Bulbus Lilii
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
白芷叶	Folium Angelicae duhuricae	-
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
长春花	Madagascar Periwinkle	Catharanthus roseus
朝鲜当归	Gigantic Angelica	Angelica gigas
臭草	Common Rue	Ruta graveolens
川射干	Iridis Tectori Rhizoma	-

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型