CAS号:32619-42-4-橄榄苦苷 - Oleuropein-科华智慧

1. 主信息

英文名:	Oleuropein
中文名:	橄榄苦苷
CAS编号:	32619-42-4
化学分子式：	C₂₅H₃₂O₁₃
化学分子量：	540.5 g/mol
SMILES：	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
来源：	女贞锁阳毛冬青油橄榄紫丁香
结构类型：	单萜类
其它名称或标识：	2-(3,4-dihydroxyphenyl)ethyl (2S-(2alpha,3E,4beta))-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate oleoeuropein oleoeuropeine oleuropein

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%	120	点击购买	2-8℃，充氮保存	现货	-
科华智慧	500mg	HPLC≥98%	4000	点击购买	2-8℃，充氮保存	现货	-
科华智慧	250mg	97%	1200	点击购买	2-8℃，充氮保存	现货	-
科华智慧	1g	97%	3600	点击购买	2-8℃，充氮保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 70 72 0 1 0 0 0 0 0999 V2000 4.2526 -0.0598 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 1.0618 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.2645 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -2.5820 1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.4143 -2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.2730 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -0.9661 3.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 0.8425 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 2.3726 -1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 3.1268 1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.1183 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -3.7390 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -3.6878 -2.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -1.3789 -0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2696 -1.3679 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1454 -0.2167 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9427 -1.2305 1.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8950 -0.1224 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1559 -1.0996 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.9111 -0.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4180 2.0913 -0.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0915 2.2131 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.1479 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 1.6261 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 0.3596 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 3.3916 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 1.9920 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 1.1233 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 4.6549 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 1.0166 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -0.3416 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 2.5118 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -1.2349 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -2.0860 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.2093 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -2.9119 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 -2.0349 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -2.8863 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -2.3382 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -0.5449 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.7271 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -2.1023 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.0047 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -1.9785 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -0.2033 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 0.2367 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 3.0656 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -0.4120 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -3.3179 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -1.2481 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 2.1024 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 0.5447 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -0.2835 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 3.4647 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -0.8800 4.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 4.5094 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 5.3224 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 5.1694 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 1.6309 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 1.5301 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.2054 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -0.8461 3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 3.5570 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 2.2504 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.8835 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -2.1053 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 -0.5484 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 -2.0039 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6195 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -3.5348 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 16 1 0 0 0 0 5 50 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 55 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 28 1 0 0 0 0 9 32 1 0 0 0 0 10 27 2 0 0 0 0 11 28 2 0 0 0 0 12 36 1 0 0 0 0 12 69 1 0 0 0 0 13 38 1 0 0 0 0 13 70 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 26 54 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

4.2 InChl

InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1

4.3 InChlKey

RFWGABANNQMHMZ-ZCHJGGQASA-N

4.4 Canonical SMILES

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

4.5 lsomeric SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -4.32987e-15 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 4.33013 -2.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 6.06218 -2.5 0 0
M  V30 7 O 6.06218 -1.5 0 0
M  V30 8 C 5.19615 -1 0 0
M  V30 9 O 5.19615 -3.71925e-15 0 0
M  V30 10 C 6.06218 0.5 0 0
M  V30 11 C 6.9282 -5.9952e-15 0 0
M  V30 12 C 7.79423 0.5 0 0
M  V30 13 C 7.79423 1.5 0 0
M  V30 14 C 6.9282 2 0 0
M  V30 15 O 6.06218 1.5 0 0
M  V30 16 C 6.9282 3 0 0
M  V30 17 O 6.06218 3.5 0 0
M  V30 18 O 8.66025 2 0 0
M  V30 19 O 8.66025 -7.38298e-15 0 0
M  V30 20 O 6.9282 -1 0 0
M  V30 21 C 5.19615 -4 0 0
M  V30 22 O 4.33013 -4.5 0 0
M  V30 23 O 6.06218 -4.5 0 0
M  V30 24 C 6.06218 -5.5 0 0
M  V30 25 C 3.4641 -3 0 0
M  V30 26 C 2.59808 -2.5 0 0
M  V30 27 O 2.59808 -1.5 0 0
M  V30 28 O 1.73205 -3 0 0
M  V30 29 C 0.866025 -2.5 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 C -4.07438e-16 -1 0 0
M  V30 32 C -0.866025 -1.5 0 0
M  V30 33 C -1.73205 -1 0 0
M  V30 34 C -1.73205 4.996e-16 0 0
M  V30 35 C -0.866025 0.5 0 0
M  V30 36 C 0 -0 0 0
M  V30 37 O -2.59808 0.5 0 0
M  V30 38 O -2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 8
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 20
M  V30 17 1 12 13
M  V30 18 1 12 19
M  V30 19 1 13 14
M  V30 20 1 13 18
M  V30 21 1 14 15
M  V30 22 1 14 16
M  V30 23 1 16 17
M  V30 24 2 21 22
M  V30 25 1 21 23
M  V30 26 1 23 24
M  V30 27 1 25 26
M  V30 28 2 26 27
M  V30 29 1 26 28
M  V30 30 1 28 29
M  V30 31 1 29 30
M  V30 32 1 30 31
M  V30 33 1 31 36
M  V30 34 2 31 32
M  V30 35 1 32 33
M  V30 36 2 33 34
M  V30 37 1 33 38
M  V30 38 1 34 35
M  V30 39 1 34 37
M  V30 40 2 35 36
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