CAS号:20362-31-6-牛蒡子苷 - Arctiin-科华智慧

1. 主信息

英文名:	Arctiin
中文名:	牛蒡子苷
CAS编号:	20362-31-6
化学分子式：	C₂₇H₃₄O₁₁
化学分子量：	534.6 g/mol
SMILES：	COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
来源：	牛蒡
结构类型：	木质素类
其它名称或标识：	arctiin

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	2-8℃	现货	-
科华智慧	500mg	98%	800	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 72 75 0 1 0 0 0 0 0999 V2000 -6.4269 0.1192 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.7644 1.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 2.4475 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 0.7641 -1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.4729 0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 1.8974 -1.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 0.3640 2.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.1058 3.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 2.4186 -2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -2.5647 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -2.8032 -1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -0.1180 -0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1289 0.4214 0.6802 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7671 0.1942 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 1.8792 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.6265 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 0.3533 -0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0836 -0.2308 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9265 1.5551 -0.6402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7439 -0.4567 1.4200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6639 1.2432 0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5173 0.2944 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 2.0302 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -1.9414 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -0.9290 2.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 2.3101 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 2.1555 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 2.0449 1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.2957 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 2.1852 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -2.1086 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 -2.0582 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -2.3992 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 -2.3487 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -2.5193 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 3.7396 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -3.8854 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -2.9090 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6826 0.3754 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 -0.1971 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.2092 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 -0.5059 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 2.4627 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 2.3524 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 -2.1419 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -2.0673 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -0.4153 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 0.4525 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 2.4315 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 -1.2114 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 0.4826 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -1.8842 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -0.1897 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 2.1574 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 1.9451 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 1.4607 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1105 -1.7050 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.1354 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 2.1961 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -2.0371 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -1.9238 -3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.2568 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -2.4259 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.6715 -3.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 4.2171 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 4.3411 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -3.8554 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -4.2478 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -4.5656 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -3.7390 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -3.1377 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 -1.9588 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 57 1 0 0 0 0 6 19 1 0 0 0 0 6 58 1 0 0 0 0 7 22 2 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 29 1 0 0 0 0 9 36 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 11 35 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 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-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

4.2 InChl

InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

4.3 InChlKey

XOJVHLIYNSOZOO-SWOBOCGESA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -11.731 -3.45182 0 0
M  V30 2 O -10.9879 -4.12095 0 0
M  V30 3 C -10.0368 -3.81194 0 0
M  V30 4 C -9.82889 -2.83379 0 0
M  V30 5 C -8.87784 -2.52477 0 0
M  V30 6 C -8.13469 -3.1939 0 0
M  V30 7 C -8.3426 -4.17205 0 0
M  V30 8 C -9.29366 -4.48107 0 0
M  V30 9 C -7.18363 -2.88488 0 0
M  V30 10 C -6.97572 -1.90674 0 0
M  V30 11 C -7.64485 -1.16359 0 0
M  V30 12 O -7.14485 -0.297566 0 0
M  V30 13 C -6.16671 -0.505478 0 0
M  V30 14 O -5.42356 0.163653 0 0
M  V30 15 C -6.06218 -1.5 0 0
M  V30 16 C -5.19615 -2 0 0
M  V30 17 C -4.33013 -1.5 0 0
M  V30 18 C -4.33013 -0.5 0 0
M  V30 19 C -3.4641 1.94289e-15 0 0
M  V30 20 C -2.59808 -0.5 0 0
M  V30 21 C -2.59808 -1.5 0 0
M  V30 22 C -3.4641 -2 0 0
M  V30 23 O -1.73205 2.498e-16 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -2.498e-16 -2 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 O 0 0 0 0
M  V30 30 C 1.73205 -6.93889e-16 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O -1.27676e-15 -3 0 0
M  V30 34 O -1.73205 -2 0 0
M  V30 35 O -3.4641 1 0 0
M  V30 36 C -4.33013 1.5 0 0
M  V30 37 O -10.572 -2.16466 0 0
M  V30 38 C -10.3641 -1.18651 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 37
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 35
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 23 24
M  V30 29 1 24 29
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 25 34
M  V30 33 1 26 27
M  V30 34 1 26 33
M  V30 35 1 27 28
M  V30 36 1 27 32
M  V30 37 1 28 29
M  V30 38 1 28 30
M  V30 39 1 30 31
M  V30 40 1 35 36
M  V30 41 1 37 38
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
大金牛草	Chinese Milkwort	Polygala chinensis [Syn. Polygala glomerata]
大力子	achene of Great Burdock	Fructus Arctii lappae
金钟花	Greenstem Forsythia	Forsythia viridissima
京大戟	Peking Euphorbia Root	Radix Euphorbiae Pekinensis
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
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
牛蒡根	Great Burdock Root	Arctium lappa
牛蒡茎叶	Great Burdock	-

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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