CAS号:537-42-8-紫檀芪 - Pterostilbene-科华智慧

1. 主信息

英文名:	Pterostilbene
中文名:	紫檀芪
CAS编号:	537-42-8
化学分子式：	C₁₆H₁₆O₃
化学分子量：	256.30 g/mol
SMILES：	COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC
来源：	剑叶龙血树刺叶锦鸡儿交趾黄檀
结构类型：	二苯乙烯类
其它名称或标识：	3',5'-dimethoxy-4E-stilbenol 3',5'-dimethoxy-4trans-stilbenol 3',5'-dimethoxy-resveratrol 3,5-dimethoxy-4'-hydroxy-trans-stilbene 4-((E)-2-(3,5-dimethoxyphenyl)ethenyl)phenol

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	5g	97%	60	点击购买	2-8℃	现货	-
科华智慧	25g	97%	204	点击购买	2-8℃	现货	-
科华智慧	100g	97%	584	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 35 36 0 0 0 0 0 0 0999 V2000 -4.3185 -2.2642 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 2.4552 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -0.4926 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.3174 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 0.9786 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -1.4100 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -1.2008 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 1.1877 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.5382 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 0.1459 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.0980 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.3699 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 -1.1549 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 1.2323 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -1.3694 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 1.0178 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 -0.2830 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9780 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 3.5230 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 1.8082 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -2.4262 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -1.5194 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 0.3258 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 1.3491 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -2.0315 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 2.2536 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -2.3874 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 1.8680 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -2.9382 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -1.4410 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -1.4554 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 3.5102 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 4.4578 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 3.5355 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -1.4503 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

4.2 InChl

InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

4.3 InChlKey

VLEUZFDZJKSGMX-ONEGZZNKSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)O)OC

4.5 lsomeric SMILES

COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -4.5 0 0
M  V30 2 O 4.33013 -3.5 0 0
M  V30 3 C 3.4641 -3 0 0
M  V30 4 C 2.59808 -3.5 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 1.73205 -2 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 C 2.59808 -0.5 0 0
M  V30 10 C 1.73205 -7.21645e-16 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 1.92296e-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 O -1.73205 -2 0 0
M  V30 18 O 0.866025 -3.5 0 0
M  V30 19 C 2.88444e-16 -3 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 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 18
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 17
M  V30 19 2 15 16
M  V30 20 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
剑叶龙血树	Swordleaf Dracaena Equivalent plant: Daemonorops d	Dracaena cochinchinensis
螺厣草	Littleleaf Lemmaphyyllum Herb	Lemmaphyllum microphyllum
欧洲葡萄	European Grape	Vitis vinifera
麒麟竭	Draco Yellowvine	Daemonorops draco
羌活	Root and rhizome of Incised Notoptergium	Radix et Rhizoma Notopterygii
四子汤	Sandalwood Padauk	Pterocarpus santalinus
小叶贯众	Matteuccia Frond	Matteuccia struthiopteris
紫檀	Burmacoast Padauk	Pterocarpus indicus

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	28327179
ATF4	22q13.1	31138785
BAX	19q13.33	24417315
BCL2	18q21.33	24417315
CASP3	4q35.1	24417315
CAT	11p13	24417315
CTNNB1	3p22.1	21291235
EIF2S1	14q23.3	31138785
HMOX1	22q12.3	24417315
MAP1LC3A	20q11.22	31138785

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Neoplasms	group	27364556
Carcinoma, Lewis Lung	disease	28327179
Colonic Neoplasms	group	21291235
Diabetes	disease	24417315
Inflammation	phenotype	27364556
Inflammation	phenotype	25746774
Liver neoplasms	group	31138785
Lung Neoplasms	group	28796247
Lung Neoplasms	group	28327179
melanoma	disease	26651028

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