CAS号:487-36-5-(+)-松脂酚 - Pinoresinol-科华智慧

1. 主信息

英文名:	Pinoresinol
中文名:	(+)-松脂酚
CAS编号:	487-36-5
化学分子式：	C₂₀H₂₂O₆
化学分子量：	358.4 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
来源：	杜仲
结构类型：	木质素类
其它名称或标识：	pino-resinol pinoresinol

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≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1792	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 48 51 0 1 0 0 0 0 0999 V2000 -1.0631 -2.0583 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 1.0567 1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 1.4305 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 1.8984 -0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9514 -0.1631 -0.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 -0.3697 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 0.1643 -0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6781 -0.6807 -0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4936 -0.6886 0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4543 -0.2680 0.7569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1353 -2.0920 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 1.4323 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.5460 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.2919 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 0.3854 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.8241 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4928 -1.3455 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -1.4299 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 0.5174 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.8022 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -1.2138 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -1.4520 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 -0.2824 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -0.3358 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9305 2.7431 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 1.9633 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 0.3620 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.4868 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -0.4494 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -0.9046 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 -2.4254 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -2.8196 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 2.1269 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 1.9534 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 1.0118 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 1.7157 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 -2.0707 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 -2.3064 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 -1.8382 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6299 -2.3418 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3671 0.4970 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 0.4966 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 2.7148 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 3.2111 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 3.3418 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 2.0082 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3067 1.1013 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 2.8741 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

4.2 InChl

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

4.3 InChlKey

HGXBRUKMWQGOIE-AFHBHXEDSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.87255 3.90178 0 0
M  V30 2 O -3.54168 3.15863 0 0
M  V30 3 C -3.23267 2.20758 0 0
M  V30 4 C -3.9018 1.46443 0 0
M  V30 5 C -3.59278 0.513374 0 0
M  V30 6 C -2.61463 0.305462 0 0
M  V30 7 C -1.9455 1.04861 0 0
M  V30 8 C -2.25452 1.99966 0 0
M  V30 9 C -0.967354 0.840695 0 0
M  V30 10 C -0.560618 -0.0728501 0 0
M  V30 11 C -0.768529 -1.051 0 0
M  V30 12 O 0.0974959 -1.551 0 0
M  V30 13 C 0.840641 -0.881867 0 0
M  V30 14 C 0.433904 0.0316783 0 0
M  V30 15 C 0.641816 1.00983 0 0
M  V30 16 O -0.22421 1.50983 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C -1.54198e-15 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -2.92976e-15 -3 0 0
M  V30 25 C -0.866025 -3.5 0 0
M  V30 26 O -4.87994 1.67234 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 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 24
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 24 25
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
白僵蚕	Silkworm Larva	Bombyx mori
玳玳花	Citrus Aurantium	-
杜仲	Eucommia bark	Cortex Eucommiae
蜂胶	Propolis	Apis mellifera ligustica
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
日本白蜡树	Japanese Ash	Fraxinus japonica
日本黄连	Japanese Goldthread	Coptis japonica
肉苁蓉	Desertliving Cistanche	Herba Cistanches
萨哈林云杉	Saghalin Spruce	Picea glehnii

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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