CAS号:482-25-7-白当归素 - Byakangelicin-科华智慧

1. 主信息

英文名:	Byakangelicin
中文名:	白当归素
CAS编号:	482-25-7
化学分子式：	C₁₇H₁₈O₇
化学分子量：	334.3 g/mol
SMILES：	CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
来源：	重齿当归羌活白芷马甲子岩前胡
结构类型：	香豆素类
其它名称或标识：	9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one byak-angelicin byakangelicin

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	5mg	HPLC≥97%	1040	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 42 44 0 1 0 0 0 0 0999 V2000 -1.1695 -0.8399 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 0.0868 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.5336 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -2.9446 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 1.7597 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.1490 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 4.0083 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -0.0785 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.2650 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9679 -1.0395 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.2308 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.3542 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.5933 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -1.6123 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 0.7014 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -1.4050 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.9718 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.0853 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -2.6962 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 2.3557 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -3.5920 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 3.3458 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.0891 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.3410 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -2.1596 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -1.9255 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 -0.1953 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4568 2.0438 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 1.1528 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 1.5527 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1609 -0.3839 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.3051 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 0.4196 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -0.7403 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -1.9688 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -2.9436 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 2.5857 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -4.6684 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 4.3786 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 0.5896 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 1.1635 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -0.5779 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

4.3 InChlKey

PKRPFNXROFUNDE-LLVKDONJSA-N

4.4 Canonical SMILES

CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

4.5 lsomeric SMILES

CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.31708 -4.05701 0 0
M  V30 2 C -1.81708 -3.19098 0 0
M  V30 3 C -1.31708 -4.05701 0 0
M  V30 4 C -0.951057 -2.69098 0 0
M  V30 5 C -0.951057 -1.69098 0 0
M  V30 6 O -1.81708 -1.19098 0 0
M  V30 7 C -1.81708 -0.190983 0 0
M  V30 8 C -0.951057 0.309017 0 0
M  V30 9 C -0.951057 1.30902 0 0
M  V30 10 C -1.81708 1.80902 0 0
M  V30 11 C -2.68311 1.30902 0 0
M  V30 12 C -2.68311 0.309017 0 0
M  V30 13 O -3.54913 -0.190983 0 0
M  V30 14 C -4.41516 0.309017 0 0
M  V30 15 O -5.28118 -0.190983 0 0
M  V30 16 C -4.41516 1.30902 0 0
M  V30 17 C -3.54913 1.80902 0 0
M  V30 18 O -1.81708 2.80902 0 0
M  V30 19 C -2.68311 3.30902 0 0
M  V30 20 C -1.11022e-16 1.61803 0 0
M  V30 21 C 0.587785 0.809017 0 0
M  V30 22 O 0 0 0 0
M  V30 23 O -0.0850311 -3.19098 0 0
M  V30 24 O -2.68311 -2.69098 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 24
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 22
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 20
M  V30 15 1 10 11
M  V30 16 1 10 18
M  V30 17 1 11 17
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 16
M  V30 23 2 16 17
M  V30 24 1 18 19
M  V30 25 2 20 21
M  V30 26 1 21 22
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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
臭草	Common Rue	Ruta graveolens
大前胡	Big Hogfennel	Peucedanum grande
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
光华当归	Glabrate Angelica	Angelica glabra
黄杨木叶	Chinese Box Juvenile Leaf	Buxus microphylla var. sinica
欧洲独活	European Cowparsnip	Heracleum pyrenaicum
前胡	Narrowfruit Hogfennel	Peucedanum stenocarpum

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7. 相关靶点

基因靶点	靶点位置	参考文献
CYP3A4	7q22.1	20942813
NR1I2	3q13.33	20942813

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8. 相关疾病

疾病名称

疾病类型

参考文献

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