CAS号:528-43-8-厚朴酚 - Magnolol-科华智慧

1. 主信息

英文名:	Magnolol
中文名:	厚朴酚
CAS编号:	528-43-8
化学分子式：	C₁₈H₁₈O₂
化学分子量：	266.3 g/mol
SMILES：	C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O
来源：	罗汉果当归蜘蛛香雪松地枫皮
结构类型：	木质素类
其它名称或标识：	5,5'-diallyl-2,2'-dihydroxybiphenyl magnolol

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%	50	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	224	点击购买	2-8℃	现货	-
科华智慧	50mg	标准物质，见证书	115	点击购买	2-8℃	现货	-
科华智慧	200mg	≥98%	40	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	72	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	144	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	392	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 38 39 0 0 0 0 0 0 0999 V2000 0.1809 -1.8701 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.8703 -1.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.3705 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 0.3705 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -0.6792 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.6792 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 0.0219 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -0.0219 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.4641 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.4642 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.2602 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.2600 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -1.7726 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 1.7726 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0098 -2.1652 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 2.1653 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 0.7482 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -0.7482 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 1.9905 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -1.9906 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 0.8753 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -0.8754 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5361 -1.1371 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 0.1285 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 1.1369 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -0.1286 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -2.3266 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 2.3266 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -3.0190 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 3.0191 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 0.4317 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 -0.4317 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -2.6418 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.6421 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 2.6646 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5193 2.3553 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -2.6647 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -2.3555 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

4.2 InChl

InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

4.3 InChlKey

VVOAZFWZEDHOOU-UHFFFAOYSA-N

4.4 Canonical SMILES

C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 2 0 0
M  V30 2 C -4.33013 1.5 0 0
M  V30 3 C -4.33013 0.5 0 0
M  V30 4 C -3.4641 3.77476e-15 0 0
M  V30 5 C -2.59808 0.5 0 0
M  V30 6 C -1.73205 2.10942e-15 0 0
M  V30 7 C -1.73205 -1 0 0
M  V30 8 C -2.59808 -1.5 0 0
M  V30 9 C -3.4641 -1 0 0
M  V30 10 O -0.866025 -1.5 0 0
M  V30 11 C -0.866025 0.5 0 0
M  V30 12 C -0.866025 1.5 0 0
M  V30 13 C 8.88178e-16 2 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 0.866025 0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 C 1.73205 -2.22045e-15 0 0
M  V30 18 C 1.73205 -1 0 0
M  V30 19 C 2.59808 -1.5 0 0
M  V30 20 O -1.73205 2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 11
M  V30 9 1 7 8
M  V30 10 1 7 10
M  V30 11 2 8 9
M  V30 12 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 12 20
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 15 17
M  V30 20 1 17 18
M  V30 21 2 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
地枫皮	Difengpi Bark	Cortex Illicii
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis
藁本	Ligustici Rhizoma Et Radix	-
荷花玉兰	Southern Magnolia	Magnolia grandiflora
厚朴	Officinal Magnolia Equivalent plant: Magnolia bilo	Magnolia officinalis
厚朴花	Flos Magnoliae Officinalis	-
厚朴	bark of Officil magnolia	Cortex Magnoliae officilis
厚朴花	Officinal Magnolia Flower	Flos Magnoliae Offcinalis
罗汉果	Grosvenor Momordica Fruit	Fructus Momordicae
日本厚朴	Whiteleaf Japanese Magnolia	Magnolia obovata

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	21757288
AKT1	14q32.33	31905887
BAX	19q13.33	27268146
CASP3	4q35.1	27268146
CCND1	11q13.3	21757288
COL11A2	6p21.32	27268146
ERBB2	17q12	21757288
GABRG1	4p12	21518336
IL1B	2q14.1	30597199
MMP2	16q12.2	21757288

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Edema	phenotype	30597199
Brain Ischemia	disease	30597199
Cerebral Hemorrhage	phenotype	30597199
Inflammation	phenotype	30597199
Lung Neoplasms	group	27268146
Neoplasm Metastasis	phenotype	21757288
ovarian neoplasm	disease	21757288
Seizures	phenotype	21518336

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