CAS号:61276-17-3-毛蕊花糖苷;麦角甾苷；类叶升麻苷

1. 主信息

英文名:	Verbascoside
中文名:	毛蕊花糖苷;麦角甾苷；类叶升麻苷
CAS编号:	61276-17-3
化学分子式：	C₂₉H₃₆O₁₅
化学分子量：	624.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
来源：	女贞地黄独一味蕺菜密蒙花
结构类型：	简单苯丙素类
其它名称或标识：	acteoside glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D- kusaginin TJC 160 TJC-160

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%	150	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	2224	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	2800	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 80 83 0 1 0 0 0 0 0999 V2000 -0.0276 1.7422 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.3824 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.7962 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.8822 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 0.0732 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 2.1930 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.2948 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 5.3208 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 3.7009 -1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -4.0003 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.0859 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.6752 -2.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -1.8901 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -1.4034 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6043 -2.6723 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.7771 0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2613 -0.6135 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1041 1.0156 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0975 -1.6847 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4020 2.9093 0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3249 4.1306 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8430 -0.1566 1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4386 4.0995 -1.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 3.8987 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7659 2.6805 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 -3.0670 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.5254 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.6893 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -1.0994 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.4073 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.3570 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -0.7993 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -1.6006 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 0.1255 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -2.0865 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -0.2369 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.4490 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.8804 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -1.5241 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -1.5068 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -2.5186 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 -1.7713 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -2.7834 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.4097 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.8606 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.6160 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.1943 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.7358 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 3.0899 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 4.1907 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.2075 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 3.2945 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 4.8042 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.7626 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.3784 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -3.0862 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 3.4013 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 2.3877 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.6605 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.0350 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 5.3165 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 5.4269 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.8807 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.7573 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -0.4112 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -4.8711 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -0.9393 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 0.6619 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.3556 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.6138 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 1.1290 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -2.8162 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -3.4554 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -0.9893 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -2.8180 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.5093 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -2.8150 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3481 -3.2814 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -0.9768 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 -3.1170 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 66 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 36 1 0 0 0 0 34 71 1 0 0 0 0 35 37 2 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1

4.3 InChlKey

FBSKJMQYURKNSU-ZLSOWSIRSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)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 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -1.5 0 0
M  V30 2 C -3.4641 -1 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -1 0 0
M  V30 5 C -5.19615 -3.9968e-15 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 O -3.4641 -3.55271e-15 0 0
M  V30 8 O -4.33013 1.5 0 0
M  V30 9 C -3.4641 2 0 0
M  V30 10 C -2.59808 1.5 0 0
M  V30 11 C -1.73205 2 0 0
M  V30 12 O -1.73205 3 0 0
M  V30 13 C -2.59808 3.5 0 0
M  V30 14 C -3.4641 3 0 0
M  V30 15 O -4.33013 3.5 0 0
M  V30 16 C -5.19615 3 0 0
M  V30 17 O -6.06218 3.5 0 0
M  V30 18 C -5.19615 2 0 0
M  V30 19 C -6.06218 1.5 0 0
M  V30 20 C -6.9282 2 0 0
M  V30 21 C -7.79423 1.5 0 0
M  V30 22 C -8.66025 2 0 0
M  V30 23 C -8.66025 3 0 0
M  V30 24 C -7.79423 3.5 0 0
M  V30 25 C -6.9282 3 0 0
M  V30 26 O -9.52628 3.5 0 0
M  V30 27 O -9.52628 1.5 0 0
M  V30 28 C -2.59808 4.5 0 0
M  V30 29 O -3.4641 5 0 0
M  V30 30 O -0.866025 1.5 0 0
M  V30 31 C -3.77476e-15 2 0 0
M  V30 32 C 0.866025 1.5 0 0
M  V30 33 C 0.866025 0.5 0 0
M  V30 34 C 1.73205 3.88578e-15 0 0
M  V30 35 C 1.73205 -1 0 0
M  V30 36 C 0.866025 -1.5 0 0
M  V30 37 C 3.4972e-15 -1 0 0
M  V30 38 C -0 -0 0 0
M  V30 39 O 0.866025 -2.5 0 0
M  V30 40 O 2.59808 -1.5 0 0
M  V30 41 O -2.59808 0.5 0 0
M  V30 42 O -6.06218 0.5 0 0
M  V30 43 O -6.06218 -1.5 0 0
M  V30 44 O -4.33013 -2.5 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 41
M  V30 17 1 11 12
M  V30 18 1 11 30
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 28
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 2 18 19
M  V30 27 1 19 20
M  V30 28 1 20 25
M  V30 29 2 20 21
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 26
M  V30 35 2 24 25
M  V30 36 1 28 29
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 32 33
M  V30 40 1 33 38
M  V30 41 2 33 34
M  V30 42 1 34 35
M  V30 43 2 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 39
M  V30 47 2 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
车前	Asiatic Plantain Equivalent plant: Plantago major	Plantago asiatica
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
臭梧桐	Glorybower leaf, Clerodendron leaf	Folium Clerodentri trichotomi
臭梧桐根	Harlequin Glorybower Root	Clerodendron trichotomum
大车前	Rippleseed Plantain	Plantago major
地黄	Radix Rehmanniae	-
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
广藿香	Pogostemon Cablin (Blanco) Benth.	-
菊花	Chrysanthemum Flower	Flos Chrysanthemi

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7. 相关靶点

基因靶点	靶点位置	参考文献
MAP3K14	17q21.31	29505920
NOS2	17q11.2	31634539

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8. 相关疾病

疾病名称	疾病类型	参考文献
Melanoma, Experimental	disease	29505920

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