CAS号:13241-33-3-新橙皮苷 - (S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one-科华智慧

1. 主信息

英文名:	(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
中文名:	新橙皮苷
CAS编号:	13241-33-3
化学分子式：	C₂₈H₃₄O₁₅
化学分子量：	610.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
来源：	菘蓝酸橙飞龙掌血柚蚬壳花椒
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	neohesperidin

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%	80	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	256	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%(HPLC)	640	点击购买	2-8℃	现货	-
科华智慧	100g	≥95%(HPLC)	1200	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 77 81 0 1 0 0 0 0 0999 V2000 3.7982 -0.7377 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.3423 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.3580 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -0.1109 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -3.5511 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.3103 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -0.3072 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 1.6370 -2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 3.4809 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -3.9716 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 0.4987 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 4.3129 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 4.5768 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 -0.5340 -3.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 -1.3600 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.7224 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2932 -3.0915 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4131 -4.1219 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1842 -0.5901 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7351 -1.3227 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9368 -0.1964 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9964 -3.5789 0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5977 1.2365 -1.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7952 2.2046 -0.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0425 1.6983 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1323 -4.5421 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 2.5529 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.7337 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.2166 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 2.1103 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 1.0772 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 2.4576 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 1.3114 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2309 2.9774 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 2.6966 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 3.3600 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 0.5981 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 0.3551 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 0.1835 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 -0.3024 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.4737 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 -0.7168 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5915 -1.7502 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.7418 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.0204 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -4.3890 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -1.5210 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.1641 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.8785 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -3.4050 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 1.2916 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 2.3207 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 1.7267 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -4.6969 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -5.5082 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 3.5920 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 2.5331 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 2.1568 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -3.6626 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -5.0866 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 -1.2414 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 1.0019 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 3.3958 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -4.5985 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -0.8470 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.5074 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 1.4077 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 3.3161 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 2.6583 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.6650 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.3660 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 4.8108 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 -0.7665 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -0.1778 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 -2.4825 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0050 -0.8824 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4290 -2.2470 -0.7100 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 59 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 64 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 72 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 74 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 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 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 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 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 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 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 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-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

4.3 InChlKey

ARGKVCXINMKCAZ-UZRWAPQLSA-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)OC)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)OC)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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -1.02141e-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 -1.02141e-14 0 0
M  V30 8 O -6.9282 -1.19904e-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 -2.10942e-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 3.10862e-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 C 2.59808 -1.5 0 0
M  V30 35 O 2.59808 1.5 0 0
M  V30 36 O -3.4641 4 0 0
M  V30 37 C -6.9282 4 0 0
M  V30 38 O -7.79423 4.5 0 0
M  V30 39 O -8.66025 3 0 0
M  V30 40 O -8.66025 1 0 0
M  V30 41 O -6.9282 -2 0 0
M  V30 42 O -5.19615 -3 0 0
M  V30 43 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 43
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 41
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 40
M  V30 17 1 11 12
M  V30 18 1 11 39
M  V30 19 1 12 13
M  V30 20 1 12 37
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 36
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 35
M  V30 43 1 30 31
M  V30 44 1 30 33
M  V30 45 2 31 32
M  V30 46 1 33 34
M  V30 47 1 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

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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