CAS号:484-12-8-蛇床子素 - Osthol-科华智慧

1. 主信息

英文名:	Osthol
中文名:	蛇床子素
CAS编号:	484-12-8
化学分子式：	C₁₅H₁₆O₃
化学分子量：	244.28 g/mol
SMILES：	CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C
来源：	苍术重齿当归甘草白芷唐古特瑞香
结构类型：	香豆素类
其它名称或标识：	7-methoxy-8-(3-methylpent-2-enyl)coumarin osthol osthole

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	25g	≥98%	440	点击购买	2-8℃	现货	-
科华智慧	100g	≥98%	1200	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 35 0 0 0 0 0 0 0999 V2000 -1.1361 1.0919 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -2.0491 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 2.6103 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -0.4851 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 -1.5270 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 0.8088 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 1.7971 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -0.7950 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.3042 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 1.4779 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 0.1838 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 3.1256 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 -2.4318 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 3.3857 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 2.3559 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -3.2254 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 -1.7418 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -2.2776 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.0811 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -2.2516 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.8331 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 2.2260 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 0.0133 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 3.8980 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 4.3749 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -3.7173 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -2.5733 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -4.0022 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -0.9806 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -2.4831 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 -1.2301 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 -3.3248 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0757 -2.1497 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -1.6689 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

4.2 InChl

InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

4.3 InChlKey

MBRLOUHOWLUMFF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -5 0 0
M  V30 2 C -2.59808 -4.5 0 0
M  V30 3 C -2.59808 -3.5 0 0
M  V30 4 C -1.73205 -3 0 0
M  V30 5 C -1.73205 -2 0 0
M  V30 6 C -2.59808 -1.5 0 0
M  V30 7 C -2.59808 -0.5 0 0
M  V30 8 C -1.73205 1.11022e-15 0 0
M  V30 9 C -0.866025 -0.5 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O -1.66533e-15 -2 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O 1.73205 -2 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 O -3.4641 -2 0 0
M  V30 17 C -4.33013 -1.5 0 0
M  V30 18 C -3.4641 -5 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 18
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 6 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 15
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 16 17
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
八角黄皮	Octet Wampee	Clausena anisata
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
大独活	root of Laxflower Cowparsnip	Radix Heraclei maximi
大青叶	Isatis leaf	Folium Isatidis
大皂荚	Gleditsiae Fructus	-
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
九里香	Common Jasminorange Equivalent plant: Murraya pani	Murraya paniculata [Syn. Chalcas paniculata]
马鞭草	European Verbe Herb	Herba Verbae
牡丹皮	Tree Peony Bark	Cortex Moutan

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7. 相关靶点

基因靶点	靶点位置	参考文献
EDN1	6p24.1	26231226
IL13	5q31.1	28782757
IL5	5q31.1	28782757
IL6	7p15.3	26337552
NFE2L2	2q31.2	24858719
NOTCH1	9q34.3	28823624
PTGS2	1q31.1	24858719
STAT3	17q21.2	30577812
TGFB1	19q13.2	26231226
TNF	6p21.33	26231226

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8. 相关疾病

疾病名称	疾病类型	参考文献
Allergic asthma	disease	28782757
Brain Edema	phenotype	26337552
Encephalitis	disease	26337552
Inflammation	phenotype	24858719
Liver Cirrhosis	disease	26231226
Proteinuria	phenotype	24858719
Triple Negative Breast Neoplasms	disease	30577812

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