CAS号:94492-24-7-2'-乙酰毛蕊花糖苷 - 2-Acetylacteoside-科华智慧

1. 主信息

英文名:	2-Acetylacteoside
中文名:	2'-乙酰毛蕊花糖苷
CAS编号:	94492-24-7
化学分子式：	C₃₁H₃₈O₁₆
化学分子量：	666.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
来源：	广东紫珠肉苁蓉藏波罗花
结构类型：	简单苯丙素类
其它名称或标识：	2'-acetylacteoside

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	10mg	HPLC≥98%	1152	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 85 88 0 1 0 0 0 0 0999 V2000 -0.8007 1.2798 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -1.0819 2.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 2.9557 -0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.6189 1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -2.1526 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -0.8767 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 3.2059 -1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 4.5880 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 5.7388 1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -2.0276 4.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 1.3135 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 -3.4431 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9686 0.0565 -3.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 -2.2070 -3.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 0.8441 -1.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -1.8872 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 0.1263 0.3490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7817 -0.1462 1.6558 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8743 -1.0538 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0884 -1.2043 2.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9667 2.0087 -0.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8119 -1.4586 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3267 2.7045 -0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3526 3.8548 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1693 4.7989 0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1422 4.0018 0.0888 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4552 -1.0348 3.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 4.8809 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -1.2284 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 0.2173 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -3.2889 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 -0.6005 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -4.3503 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -0.4389 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -1.0277 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 0.1913 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 -0.2808 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -2.1587 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 -0.6753 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -2.5530 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -0.3517 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0365 -1.8114 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 0.5118 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 -1.7154 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7878 -0.0023 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 -2.2296 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0198 -1.3730 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.2833 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 0.7893 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 -0.7983 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -2.2225 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 1.3343 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -2.5395 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 2.0006 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 3.4550 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 5.3634 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 3.5622 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 -0.0584 4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -1.1474 4.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 5.3529 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 5.6620 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 4.2746 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 3.7113 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 5.3201 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 6.4301 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -0.8598 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 -2.3200 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.9184 4.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 0.4935 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -0.8546 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -5.2603 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 -4.0151 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -4.5778 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -1.4110 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 1.1791 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 0.6055 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9545 -2.7434 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9228 -3.4393 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 1.5817 -0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 -2.4211 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 0.8035 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2934 -1.5806 -3.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 -3.3000 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 0.3188 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2317 -2.8513 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 30 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 23 1 0 0 0 0 7 63 1 0 0 0 0 8 24 1 0 0 0 0 8 64 1 0 0 0 0 9 25 1 0 0 0 0 9 65 1 0 0 0 0 10 27 1 0 0 0 0 10 68 1 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 39 1 0 0 0 0 13 81 1 0 0 0 0 14 42 1 0 0 0 0 14 82 1 0 0 0 0 15 45 1 0 0 0 0 15 84 1 0 0 0 0 16 47 1 0 0 0 0 16 85 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 41 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 43 45 1 0 0 0 0 43 79 1 0 0 0 0 44 46 2 0 0 0 0 44 80 1 0 0 0 0 45 47 2 0 0 0 0 46 47 1 0 0 0 0 46 83 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-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/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1

4.3 InChlKey

ALERZNQPBWWLMW-OMRKUVHCSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)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)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -1.5 0 0
M  V30 2 C -3.4641 -2 0 0
M  V30 3 C -3.4641 -3 0 0
M  V30 4 C -4.33013 -3.5 0 0
M  V30 5 C -5.19615 -3 0 0
M  V30 6 C -5.19615 -2 0 0
M  V30 7 O -4.33013 -1.5 0 0
M  V30 8 O -6.06218 -1.5 0 0
M  V30 9 C -6.06218 -0.5 0 0
M  V30 10 C -5.19615 -9.32587e-15 0 0
M  V30 11 C -5.19615 1 0 0
M  V30 12 O -6.06218 1.5 0 0
M  V30 13 C -6.9282 1 0 0
M  V30 14 C -6.9282 -1.19904e-14 0 0
M  V30 15 O -7.79423 -0.5 0 0
M  V30 16 C -7.79423 -1.5 0 0
M  V30 17 O -8.66025 -2 0 0
M  V30 18 C -6.9282 -2 0 0
M  V30 19 O -7.79423 1.5 0 0
M  V30 20 C -8.66025 1 0 0
M  V30 21 C -9.52628 1.5 0 0
M  V30 22 C -10.3923 1 0 0
M  V30 23 C -11.2583 1.5 0 0
M  V30 24 C -12.1244 1 0 0
M  V30 25 C -12.1244 -1.95399e-14 0 0
M  V30 26 C -11.2583 -0.5 0 0
M  V30 27 C -10.3923 -1.86517e-14 0 0
M  V30 28 O -12.9904 -0.5 0 0
M  V30 29 O -12.9904 1.5 0 0
M  V30 30 C -4.33013 1.5 0 0
M  V30 31 O -4.33013 2.5 0 0
M  V30 32 O -4.33013 -0.5 0 0
M  V30 33 C -3.4641 -6.43929e-15 0 0
M  V30 34 O -3.4641 1 0 0
M  V30 35 C -2.59808 -0.5 0 0
M  V30 36 C -1.73205 -3.66374e-15 0 0
M  V30 37 C -0.866025 -0.5 0 0
M  V30 38 C -0.866025 -1.5 0 0
M  V30 39 C 2.44249e-15 -2 0 0
M  V30 40 C 0.866025 -1.5 0 0
M  V30 41 C 0.866025 -0.5 0 0
M  V30 42 C 0 -0 0 0
M  V30 43 O 1.73205 -2 0 0
M  V30 44 O 2.44249e-15 -3 0 0
M  V30 45 O -6.06218 -3.5 0 0
M  V30 46 O -4.33013 -4.5 0 0
M  V30 47 O -2.59808 -3.5 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 47
M  V30 6 1 4 5
M  V30 7 1 4 46
M  V30 8 1 5 6
M  V30 9 1 5 45
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 32
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 19
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 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 22 27
M  V30 30 2 22 23
M  V30 31 1 23 24
M  V30 32 2 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 28
M  V30 36 2 26 27
M  V30 37 1 30 31
M  V30 38 1 32 33
M  V30 39 2 33 34
M  V30 40 1 33 35
M  V30 41 2 35 36
M  V30 42 1 36 37
M  V30 43 1 37 42
M  V30 44 2 37 38
M  V30 45 1 38 39
M  V30 46 2 39 40
M  V30 47 1 39 44
M  V30 48 1 40 41
M  V30 49 1 40 43
M  V30 50 2 41 42
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

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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