CAS号:42206-94-0-三乙酰白藜芦醇 - Triacetylresveratrol-科华智慧

1. 主信息

英文名:	Triacetylresveratrol
中文名:	三乙酰白藜芦醇
CAS编号:	42206-94-0
化学分子式：	C₂₀H₁₈O₆
化学分子量：	354.4 g/mol
SMILES：	CC(=O)OC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC(=O)C)OC(=O)C
来源：	虎杖
结构类型：	二苯乙烯类
其它名称或标识：	3,5,4'-tri-O-acetylresveratrol

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%	96	点击购买	2-8℃	现货	-
科华智慧	1g	98%	48	点击购买	2-8℃	现货	-
科华智慧	5g	98%	96	点击购买	2-8℃	现货	-
科华智慧	25g	98%	320	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 44 45 0 0 0 0 0 0 0999 V2000 -3.9602 2.3727 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 -2.3876 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 0.2195 -0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 2.3262 1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -2.3650 1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -1.2651 1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -0.2117 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.3661 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 1.0433 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.5425 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -0.3210 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.1467 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -1.2627 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 0.6565 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.0062 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 1.4157 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -0.4391 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 0.3251 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 1.3070 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -0.5479 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 2.8844 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -2.8671 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 -0.6407 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 4.2321 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4646 -4.1029 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 -0.6888 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -2.3497 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 1.9631 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -1.2932 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 1.6083 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2377 0.0745 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 2.1866 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -1.1264 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.9905 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -1.3113 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 4.1419 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 4.6229 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 4.9227 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 -4.8831 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7011 -4.4640 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -3.8704 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 -1.0656 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9194 -1.3650 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9455 0.3085 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 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-diacetyloxyphenyl)ethenyl]phenyl] acetate

4.2 InChl

InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+

4.3 InChlKey

PDAYUJSOJIMKIS-SNAWJCMRSA-N

4.4 Canonical SMILES

CC(=O)OC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC(=O)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -1.22125e-14 0 0
M  V30 2 C 6.9282 1 0 0
M  V30 3 O 7.79423 1.5 0 0
M  V30 4 O 6.06218 1.5 0 0
M  V30 5 C 5.19615 1 0 0
M  V30 6 C 5.19615 -8.71525e-15 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 C 3.4641 -5.21805e-15 0 0
M  V30 9 C 3.4641 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 2.59808 -0.5 0 0
M  V30 12 C 1.73205 -2.16493e-15 0 0
M  V30 13 C 0.866025 -0.5 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C -4.85508e-16 -2 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -0.866025 -0.5 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O -1.73205 3.88578e-16 0 0
M  V30 20 C -2.59808 -0.5 0 0
M  V30 21 O -3.4641 7.77156e-16 0 0
M  V30 22 C -2.59808 -1.5 0 0
M  V30 23 O 1.04809e-15 -3 0 0
M  V30 24 C -0.866025 -3.5 0 0
M  V30 25 O -1.73205 -3 0 0
M  V30 26 C -0.866025 -4.5 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 4
M  V30 4 1 4 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 8 11
M  V30 11 2 9 10
M  V30 12 2 11 12
M  V30 13 1 12 13
M  V30 14 1 13 18
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 2 15 16
M  V30 18 1 15 23
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 17 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 24 26
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

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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