CAS号:11013-97-1-甲基橙皮苷 - Methyl hesperidin-科华智慧

1. 主信息

英文名:	Methyl hesperidin
中文名:	甲基橙皮苷
CAS编号:	11013-97-1
化学分子式：	C₂₉H₃₆O₁₅
化学分子量：	624.6 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	methyl hesperidin methylhesperidin

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%	72	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	384	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 80 84 0 1 0 0 0 0 0999 V2000 3.4584 -0.4502 0.7078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -2.4494 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -4.6039 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -3.0330 -0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 1.8567 0.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4169 -0.9251 -0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.7132 -0.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -3.9325 2.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -2.2404 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -3.3632 -1.9053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 1.8245 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 5.8551 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 5.7361 -0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 -0.4787 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7449 -0.6526 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7436 -1.6264 -0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2481 -1.9073 -0.0334 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0319 -0.6978 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5839 0.5862 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5952 -2.9355 1.4879 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 -3.4887 1.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4320 -2.6007 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4974 -3.7924 -0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0609 0.7173 0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9476 -2.7740 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -4.3049 -1.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1026 -5.5836 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 2.5230 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 1.8576 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 2.5404 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 3.8668 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 3.8806 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 2.6551 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2239 3.7190 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 4.5493 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 4.5658 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.7704 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 1.0427 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 1.6831 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 0.2274 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 0.8680 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 0.1401 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -0.3338 -2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5729 -2.0040 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -1.4753 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.1588 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -0.6040 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 0.6211 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 -2.0401 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 -3.8752 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -1.7322 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -4.5849 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 0.8648 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -2.9137 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -3.7035 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -3.5536 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -6.3880 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 -5.4270 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -5.9357 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -2.8256 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 -0.9956 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 1.7032 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -4.0760 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 -1.4822 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 -2.6786 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.8169 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 4.3793 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 3.1411 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 3.2910 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 4.3628 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 1.1323 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 2.2436 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 6.2439 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 0.8052 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 0.6942 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -0.7007 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -0.9656 -3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 -2.5300 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 -2.0406 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5451 -2.5026 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 61 1 0 0 0 0 7 19 1 0 0 0 0 7 62 1 0 0 0 0 8 20 1 0 0 0 0 8 63 1 0 0 0 0 9 22 1 0 0 0 0 9 64 1 0 0 0 0 10 23 1 0 0 0 0 10 65 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 35 1 0 0 0 0 12 73 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 43 1 0 0 0 0 15 42 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 34 70 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 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 74 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 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

4.3 InChlKey

GUMSHIGGVOJLBP-SLRPQMTOSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -11.2583 -1.5 0 0
M  V30 2 C -11.2583 -0.5 0 0
M  V30 3 C -12.1244 1.9984e-15 0 0
M  V30 4 C -12.1244 1 0 0
M  V30 5 C -11.2583 1.5 0 0
M  V30 6 C -10.3923 1 0 0
M  V30 7 O -10.3923 1.33227e-15 0 0
M  V30 8 O -9.52628 1.5 0 0
M  V30 9 C -8.66025 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 C -6.06218 2.5 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 O -6.9282 1 0 0
M  V30 16 O -5.19615 1 0 0
M  V30 17 C -4.33013 1.5 0 0
M  V30 18 C -4.33013 2.5 0 0
M  V30 19 C -3.4641 3 0 0
M  V30 20 C -2.59808 2.5 0 0
M  V30 21 C -1.73205 3 0 0
M  V30 22 O -1.73205 4 0 0
M  V30 23 C -0.866025 2.5 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 O -1.73205 1 0 0
M  V30 26 C -2.59808 1.5 0 0
M  V30 27 C -3.4641 1 0 0
M  V30 28 C 2.16095e-15 1 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 1.73205 1 0 0
M  V30 31 C 1.73205 -6.66134e-16 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C 0 0 0 0
M  V30 34 O 2.59808 -0.5 0 0
M  V30 35 C 2.59808 -1.5 0 0
M  V30 36 O 2.59808 1.5 0 0
M  V30 37 C 3.4641 1 0 0
M  V30 38 O -3.4641 4 0 0
M  V30 39 O -5.19615 3 0 0
M  V30 40 O -6.9282 4 0 0
M  V30 41 O -8.66025 3 0 0
M  V30 42 O -11.2583 2.5 0 0
M  V30 43 O -12.9904 1.5 0 0
M  V30 44 O -12.9904 -0.5 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 41
M  V30 18 1 12 13
M  V30 19 1 12 40
M  V30 20 1 13 14
M  V30 21 1 13 39
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 27
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 38
M  V30 30 1 20 26
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 28 33
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 30 36
M  V30 44 1 31 32
M  V30 45 1 31 34
M  V30 46 2 32 33
M  V30 47 1 34 35
M  V30 48 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