CAS号:153-18-4-芦丁 - Rutin-科华智慧

1. 主信息

英文名:	Rutin
中文名:	芦丁
CAS编号:	153-18-4
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	3-Rhamnosyl-Glucosyl Quercetin Quercetin 3 Rutinoside Quercetin, 3-Rhamnosyl-Glucosyl Quercetin-3-Rutinoside Rutin

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	100mg	HPLC≥98%	280	点击购买	2-8℃	现货	-
科华智慧	200mg	≥97%(UV)	96	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%(UV)	160	点击购买	2-8℃	现货	-
科华智慧	1ml	100μg/ml in methanol	51	点击购买	2-8℃	现货	-
科华智慧	25g	BR,95%	80	点击购买	2-8℃	现货	-
科华智慧	100g	BR,95%	224	点击购买	2-8℃	现货	-
科华智慧	500g	BR,95%	720	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 73 77 0 1 0 0 0 0 0999 V2000 0.9151 -0.1224 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.5595 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 3.5102 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 2.1502 3.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 0.1836 2.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.3514 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.4618 2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 5.4197 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 3.6182 -3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 1.8138 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.5897 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -2.2225 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.8590 2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.8904 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.3677 -3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -2.0203 -4.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.9028 2.7027 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7199 1.1870 2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5131 -0.0910 2.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0507 -1.2336 2.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5277 4.1316 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0765 3.7131 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0508 3.1278 -1.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4533 2.8807 -1.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5279 -1.3673 2.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4085 2.1380 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 2.5152 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3207 2.4023 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -2.0952 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -1.8822 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -2.0358 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.7386 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.9149 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.5299 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.6637 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.2441 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.7476 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -3.1132 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -1.3783 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -1.1688 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -0.7787 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -3.1442 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -1.9769 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.5830 3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 1.6070 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -0.3805 4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.0834 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 4.2301 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 4.5308 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 2.1876 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 3.7701 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.7127 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.8703 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.9467 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.5428 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 2.1284 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 1.6575 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 3.3663 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 1.7856 4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.9212 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6111 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 5.3889 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 4.4815 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 1.7715 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -1.0785 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 0.1811 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -4.0311 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -1.3175 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -4.0809 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -1.7621 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 -0.8754 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.1495 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -1.1327 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 19 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 61 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 24 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

4.3 InChlKey

IKGXIBQEEMLURG-NVPNHPEKSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.66025 -1 0 0
M  V30 2 C -8.66025 -1.7486e-14 0 0
M  V30 3 C -9.52628 0.5 0 0
M  V30 4 C -9.52628 1.5 0 0
M  V30 5 C -8.66025 2 0 0
M  V30 6 C -7.79423 1.5 0 0
M  V30 7 O -7.79423 0.5 0 0
M  V30 8 O -6.9282 2 0 0
M  V30 9 C -6.06218 1.5 0 0
M  V30 10 C -5.19615 2 0 0
M  V30 11 C -5.19615 3 0 0
M  V30 12 C -4.33013 3.5 0 0
M  V30 13 C -3.4641 3 0 0
M  V30 14 C -3.4641 2 0 0
M  V30 15 O -4.33013 1.5 0 0
M  V30 16 O -2.59808 1.5 0 0
M  V30 17 C -2.59808 0.5 0 0
M  V30 18 C -1.73205 -1.72085e-15 0 0
M  V30 19 O -1.73205 -1 0 0
M  V30 20 C -2.59808 -1.5 0 0
M  V30 21 C -2.59808 -2.5 0 0
M  V30 22 C -3.4641 -3 0 0
M  V30 23 C -4.33013 -2.5 0 0
M  V30 24 C -4.33013 -1.5 0 0
M  V30 25 C -3.4641 -1 0 0
M  V30 26 C -3.4641 -6.99441e-15 0 0
M  V30 27 O -4.33013 0.5 0 0
M  V30 28 O -5.19615 -1 0 0
M  V30 29 O -3.4641 -4 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C -4.5142e-15 2 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 0.866025 0.5 0 0
M  V30 35 C -0 -0 0 0
M  V30 36 O 1.73205 2 0 0
M  V30 37 O -8.54765e-15 3 0 0
M  V30 38 O -2.59808 3.5 0 0
M  V30 39 O -4.33013 4.5 0 0
M  V30 40 O -6.06218 3.5 0 0
M  V30 41 O -8.66025 3 0 0
M  V30 42 O -10.3923 2 0 0
M  V30 43 O -10.3923 -1.83187e-14 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 41
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 40
M  V30 18 1 12 13
M  V30 19 1 12 39
M  V30 20 1 13 14
M  V30 21 1 13 38
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 26
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 30
M  V30 29 1 19 20
M  V30 30 1 20 25
M  V30 31 2 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 29
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 24 28
M  V30 38 1 25 26
M  V30 39 2 26 27
M  V30 40 1 30 35
M  V30 41 2 30 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 32 37
M  V30 45 1 33 34
M  V30 46 1 33 36
M  V30 47 2 34 35
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
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
八角莲	Dysosmae Verspiellis Rhixoma Et Radix	-
白扁豆	White Hyacinth Bean	Semen Lablab Album
白果	Ginkgo seed	Semen Ginkgo
白果叶	Ginkgo Leaf	Ginkgo biloba
白花丹参	Whiteflower Danshen	Salvia miltiorrhiza f. alba
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
白梅花	Japanese Apricot Flower	Prunus mume

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7. 相关靶点

基因靶点	靶点位置	参考文献
CXCL1	4q13.3	25281414
IFNG	12q15	25281414
IL1B	2q14.1	25281414
MPO	17q22	25281414
PPARGC1A	4p15.2	28049156
S100A8	1q21.3	25281414
SIRT1	10q21.3	28049156
STAT4	2q32.2-q32.3	25281414
TFAM	10q21.1	28049156
TNF	6p21.33	25281414

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8. 相关疾病

疾病名称	疾病类型	参考文献
Colitis	disease	25281414
Diabetes	disease	28049156
Diabetes Mellitus, Experimental	disease	26185015
Diabetic Cardiomyopathies	disease	26185015
Obesity	disease	28049156
Ventricular Remodeling	phenotype	26185015

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