CAS号:96382-90-0-橄榄苦苷酸 - Oleuropeinic acid-科华智慧

1. 主信息

英文名:	Oleuropeinic acid
中文名:	橄榄苦苷酸
CAS编号:	96382-90-0
化学分子式：	C₂₅H₃₀O₁₅
化学分子量：	570.5 g/mol
SMILES：	COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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≥95%	1600	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 70 72 0 1 0 0 0 0 0999 V2000 3.6348 -1.3065 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 1.0005 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 -0.8307 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 -3.3960 -0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 1.3427 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.0086 1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -3.6983 0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 0.9741 -1.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 1.9364 2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 3.2070 -1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -0.2465 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 5.4020 1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 4.8805 -0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -3.8644 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 -4.1356 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -1.0113 -0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7837 -2.3308 -0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4934 0.1751 -0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2601 -2.4364 -0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9887 -0.0739 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7076 -3.6834 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.7973 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3890 1.9770 0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1241 2.1201 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 0.8782 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 1.7079 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 0.0261 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 3.3274 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 2.0885 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 0.7625 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 4.5981 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4492 1.1663 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -0.1535 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 1.9809 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 -1.2168 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -2.0626 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 -1.3524 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -3.0442 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7475 -2.3340 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -3.1799 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -1.0342 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -2.4038 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 0.3844 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -2.4676 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -0.1056 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -3.6669 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 -4.5962 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 0.2350 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 2.9017 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7255 -0.8198 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.3641 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5615 1.1808 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 0.6568 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 2.2989 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -0.7313 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 3.4298 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -4.4968 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 1.5442 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 1.9033 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -0.5169 -3.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 0.0042 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 6.2437 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 2.9736 2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 1.8181 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 1.2328 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -1.9562 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 -0.6974 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 -2.4280 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -3.6228 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 -4.0809 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 50 1 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 18 1 0 0 0 0 5 52 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 7 21 1 0 0 0 0 7 57 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 30 1 0 0 0 0 9 34 1 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 31 1 0 0 0 0 12 62 1 0 0 0 0 13 31 2 0 0 0 0 14 38 1 0 0 0 0 14 69 1 0 0 0 0 15 40 1 0 0 0 0 15 70 1 0 0 0 0 16 17 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 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 37 39 2 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid

4.2 InChl

InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7+/t12?,17-,20-,21+,22-,24?,25+/m1/s1

4.3 InChlKey

XJDJODWHDUVAGF-HITGIGKYSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -5.5 0 0
M  V30 2 O 2.59808 -4.5 0 0
M  V30 3 C 1.73205 -4 0 0
M  V30 4 O 0.866025 -4.5 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 0.866025 -2.5 0 0
M  V30 7 O 0.866025 -1.5 0 0
M  V30 8 C 1.73205 -1 0 0
M  V30 9 C 2.59808 -1.5 0 0
M  V30 10 C 3.4641 -1 0 0
M  V30 11 C 3.4641 5.21805e-15 0 0
M  V30 12 O 4.33013 0.5 0 0
M  V30 13 O 2.59808 0.5 0 0
M  V30 14 C 2.59808 -2.5 0 0
M  V30 15 C 3.4641 -3 0 0
M  V30 16 C 4.33013 -2.5 0 0
M  V30 17 O 4.33013 -1.5 0 0
M  V30 18 O 5.19615 -3 0 0
M  V30 19 C 6.06218 -2.5 0 0
M  V30 20 C 6.9282 -3 0 0
M  V30 21 C 7.79423 -2.5 0 0
M  V30 22 C 8.66025 -3 0 0
M  V30 23 C 9.52628 -2.5 0 0
M  V30 24 C 9.52628 -1.5 0 0
M  V30 25 C 8.66025 -1 0 0
M  V30 26 C 7.79423 -1.5 0 0
M  V30 27 O 10.3923 -1 0 0
M  V30 28 O 10.3923 -3 0 0
M  V30 29 O 1.73205 2.38698e-15 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 9.33869e-16 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 O -0 -0 0 0
M  V30 36 C -1.73205 1.16573e-15 0 0
M  V30 37 O -2.59808 0.5 0 0
M  V30 38 O -1.73205 2 0 0
M  V30 39 O 9.56714e-16 3 0 0
M  V30 40 O 1.73205 2 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 14
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 29
M  V30 11 2 9 10
M  V30 12 1 9 14
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 16 18
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 1 20 21
M  V30 23 1 21 26
M  V30 24 2 21 22
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 23 28
M  V30 28 1 24 25
M  V30 29 1 24 27
M  V30 30 2 25 26
M  V30 31 1 29 30
M  V30 32 1 30 35
M  V30 33 1 30 31
M  V30 34 1 31 32
M  V30 35 1 31 40
M  V30 36 1 32 33
M  V30 37 1 32 39
M  V30 38 1 33 34
M  V30 39 1 33 38
M  V30 40 1 34 35
M  V30 41 1 34 36
M  V30 42 1 36 37
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