CAS号:7770-78-7-牛蒡子苷元 - Arctigenin-科华智慧

1. 主信息

英文名:	Arctigenin
中文名:	牛蒡子苷元
CAS编号:	7770-78-7
化学分子式：	C₂₁H₂₄O₆
化学分子量：	372.4 g/mol
SMILES：	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC
来源：	牛蒡
结构类型：	木质素类
其它名称或标识：	2(3H)-furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)- arctigenin

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	-20℃	现货	-
科华智慧	100mg	HPLC≥98%	480	点击购买	-20℃	现货	-
科华智慧	1g	HPLC≥98%	2000	点击购买	-20℃	现货	-
科华智慧	500mg	98%	560	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 53 0 1 0 0 0 0 0999 V2000 -4.6148 1.2757 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 0.4286 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.3152 -2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -2.6597 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.6367 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -3.6391 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 0.9691 0.9168 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6590 0.1441 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7468 1.2233 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 2.2853 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.3539 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.6196 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 2.1115 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -1.9637 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 1.7908 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 2.2743 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -2.0297 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -2.4486 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 1.6293 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 2.1129 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.5936 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.0124 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 1.7905 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -3.0850 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -0.0705 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.5504 2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 2.7998 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.4436 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 0.3780 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.1583 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.4043 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 3.0301 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 2.7327 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -1.8618 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -1.5808 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.6841 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 2.5217 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -1.6626 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -2.3935 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.2375 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -3.3919 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6376 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.1621 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.6146 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -0.4969 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -0.6857 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.8221 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -1.3009 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.5139 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 3.5585 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 3.2076 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 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 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 41 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 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

4.2 InChl

InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

4.3 InChlKey

NQWVSMVXKMHKTF-JKSUJKDBSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.2669 1.45182 0 0
M  V30 2 O 7.52376 2.12095 0 0
M  V30 3 C 6.5727 1.81194 0 0
M  V30 4 C 6.36479 0.833788 0 0
M  V30 5 C 5.41373 0.524771 0 0
M  V30 6 C 4.67059 1.1939 0 0
M  V30 7 C 4.8785 2.17205 0 0
M  V30 8 C 5.82956 2.48107 0 0
M  V30 9 C 3.71953 0.884884 0 0
M  V30 10 C 3.51162 -0.0932634 0 0
M  V30 11 C 4.18075 -0.836408 0 0
M  V30 12 O 3.68075 -1.70243 0 0
M  V30 13 C 2.7026 -1.49452 0 0
M  V30 14 O 1.95946 -2.16365 0 0
M  V30 15 C 2.59808 -0.5 0 0
M  V30 16 C 1.73205 -9.71445e-16 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 -4.71845e-16 -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 -1.60982e-15 -3 0 0
M  V30 25 C 0.866025 -3.5 0 0
M  V30 26 O 7.10794 0.164657 0 0
M  V30 27 C 6.90002 -0.813491 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 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 24
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 24 25
M  V30 29 1 26 27
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
了哥王根	Wikstroemiae Indicae Rasix	-
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
两头尖	Radde Anemone Rhizome	Rhizoma Ahemones Daddeae
络石藤	stem of Chinese starjasmine	Caulis Trachelospermi
绵头雪莲花	Lanatchead Saussurea Equivalent plant: Saussurea m	Saussurea laniceps
牛蒡根	Great Burdock Root	Arctium lappa
牛蒡茎叶	Great Burdock	-
牛蒡子	achene of Great Burdock	Fructus Arctii lappae
雪莲	Snow Lotus	Saussurea involucrata

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	26335809
PDE4D	5q11.2-q12.1	26335809
PDK1	2q31.1	26335809
PRKAA1	5p13.1	22095235
PRKAA2	1p32.2	22095235
PRKAB1	12q24.23	22095235

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8. 相关疾病

疾病名称	疾病类型	参考文献
Asthma	disease	26335809
Glucose Metabolism Disorders	group	22095235

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