CAS号:13241-32-2-新北美圣草苷 - Neoeriocitrin-科华智慧

1. 主信息

英文名:	Neoeriocitrin
中文名:	新北美圣草苷
CAS编号:	13241-32-2
化学分子式：	C₂₇H₃₂O₁₅
化学分子量：	596.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
来源：	槲蕨
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	neoeriocitrin

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	5mg	HPLC≥98%	1400	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 74 78 0 1 0 0 0 0 0999 V2000 3.2347 1.2705 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.2010 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.8535 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -0.7694 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 0.9459 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -1.7419 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 4.7793 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 5.0661 -2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 4.3171 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -4.8440 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.6810 0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -4.4426 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -4.3705 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 2.2439 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 1.8265 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 0.1754 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2266 -0.0916 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8126 -1.4227 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5859 2.5134 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9517 -1.0434 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5720 3.6167 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7799 -2.5453 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1420 3.9301 -1.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2438 4.2100 -0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3643 3.0719 0.9759 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3019 -3.8592 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 3.3752 2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -1.3695 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.7454 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.6059 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.3539 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.6028 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -1.0460 -0.4198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4880 -3.2289 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -2.5524 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -3.2709 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -0.2764 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.6414 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 -0.4862 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 1.3501 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 0.2228 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5541 1.1408 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.4117 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.0612 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -1.3242 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 2.4888 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -1.1896 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 3.3411 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.7177 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 3.0901 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 5.1751 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.1448 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -3.7675 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 -4.2040 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 2.5734 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.4732 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 4.2974 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 0.7427 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -1.8372 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 4.9501 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 5.2460 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 4.6524 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -4.5265 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.2182 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -3.1298 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.7440 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.8223 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -2.9142 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.8059 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -1.1880 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -4.6982 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4805 0.0571 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 2.2565 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9151 2.4160 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 71 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 73 1 0 0 0 0 15 42 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 26 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 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 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 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 34 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 69 1 0 0 0 0 39 41 2 0 0 0 0 39 70 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1

4.3 InChlKey

OBKKEZLIABHSGY-DOYQYKRZSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)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]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -1.55431e-14 0 0
M  V30 2 C -4.33013 -0.5 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -6.06218 -1.5 0 0
M  V30 6 C -6.06218 -0.5 0 0
M  V30 7 O -5.19615 -1.46549e-14 0 0
M  V30 8 O -6.9282 -1.55431e-14 0 0
M  V30 9 C -6.9282 1 0 0
M  V30 10 C -7.79423 1.5 0 0
M  V30 11 C -7.79423 2.5 0 0
M  V30 12 C -6.9282 3 0 0
M  V30 13 O -6.06218 2.5 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 O -5.19615 1 0 0
M  V30 16 C -4.33013 1.5 0 0
M  V30 17 C -4.33013 2.5 0 0
M  V30 18 C -3.4641 3 0 0
M  V30 19 C -2.59808 2.5 0 0
M  V30 20 C -1.73205 3 0 0
M  V30 21 O -1.73205 4 0 0
M  V30 22 C -0.866025 2.5 0 0
M  V30 23 C -0.866025 1.5 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 C -3.4641 1 0 0
M  V30 27 C -2.9976e-15 1 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 C 1.73205 1 0 0
M  V30 30 C 1.73205 4.996e-15 0 0
M  V30 31 C 0.866025 -0.5 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 O 2.59808 -0.5 0 0
M  V30 34 O 2.59808 1.5 0 0
M  V30 35 O -3.4641 4 0 0
M  V30 36 C -6.9282 4 0 0
M  V30 37 O -7.79423 4.5 0 0
M  V30 38 O -8.66025 3 0 0
M  V30 39 O -8.66025 1 0 0
M  V30 40 O -6.9282 -2 0 0
M  V30 41 O -5.19615 -3 0 0
M  V30 42 O -3.4641 -2 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 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
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 39
M  V30 17 1 11 12
M  V30 18 1 11 38
M  V30 19 1 12 13
M  V30 20 1 12 36
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 26
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 18 35
M  V30 29 1 19 25
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 27
M  V30 36 1 24 25
M  V30 37 2 25 26
M  V30 38 1 27 32
M  V30 39 2 27 28
M  V30 40 1 28 29
M  V30 41 2 29 30
M  V30 42 1 29 34
M  V30 43 1 30 31
M  V30 44 1 30 33
M  V30 45 2 31 32
M  V30 46 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