CAS号:94367-43-8-黄芪异黄烷苷 - Isomucronulatol 7-O-glucoside-科华智慧

1. 主信息

英文名:	Isomucronulatol 7-O-glucoside
中文名:	黄芪异黄烷苷
CAS编号:	94367-43-8
化学分子式：	C₂₃H₂₈O₁₀
化学分子量：	464.5 g/mol
SMILES：	COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC
来源：	-
结构类型：	-
其它名称或标识：	7,2'-dihydroxy-3',4'-dimethoxy-isoflavane-7-O-glucoside 7,2'-dihydroxy-3',4'-dimethoxyisoflavane-7-O-glucoside

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≥98%	1920	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 61 64 0 1 0 0 0 0 0999 V2000 3.2961 -0.6566 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 1.6495 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -1.0239 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 -3.1582 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 1.5912 0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 2.0680 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -2.6825 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 1.4889 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4490 -1.1430 0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 -3.1469 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -0.8205 0.0756 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2736 -2.0578 0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4312 0.4375 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9001 -1.8089 -0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0380 0.5358 -0.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9786 2.2701 -0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9565 -2.9870 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 2.6298 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 2.3803 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 2.7092 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 2.1257 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 1.8964 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 0.8209 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 1.8685 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 2.4159 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 2.1743 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 0.5015 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -0.1927 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 -0.8299 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -1.5239 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -1.8425 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 -1.8207 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 -3.8683 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5138 -0.7089 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 -2.3210 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 0.4529 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -1.6429 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 0.7034 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 2.8805 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -3.1670 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -3.9046 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 2.0937 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 3.7034 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 3.7959 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 2.4757 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -0.2755 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 -3.2763 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 1.5661 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 1.6513 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3795 2.6285 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 2.2204 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -0.0027 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -1.8629 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -2.3080 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 1.0793 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9366 -1.6049 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2314 -2.8981 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2828 -1.4767 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 -4.8850 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -3.9206 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 -3.4008 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 11 1 0 0 0 0 3 46 1 0 0 0 0 4 12 1 0 0 0 0 4 47 1 0 0 0 0 5 13 1 0 0 0 0 5 48 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 53 1 0 0 0 0 8 27 1 0 0 0 0 8 55 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 10 31 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1

4.3 InChlKey

SXHOGLPTLQBGDO-ZPHFBNLKSA-N

4.4 Canonical SMILES

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC2)O)OC

4.5 lsomeric SMILES

COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -4 0 0
M  V30 2 O 3.4641 -3 0 0
M  V30 3 C 2.59808 -2.5 0 0
M  V30 4 C 1.73205 -3 0 0
M  V30 5 C 0.866025 -2.5 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 C 1.73205 -1 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 1.43984e-15 -1 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -1.73205 -9.71445e-16 0 0
M  V30 13 C -2.59808 0.5 0 0
M  V30 14 C -3.4641 -2.38698e-15 0 0
M  V30 15 C -3.4641 -1 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 O -4.33013 0.5 0 0
M  V30 18 C -5.19615 -2.69229e-15 0 0
M  V30 19 C -5.19615 -1 0 0
M  V30 20 C -6.06218 -1.5 0 0
M  V30 21 C -6.9282 -1 0 0
M  V30 22 C -6.9282 -2.55351e-15 0 0
M  V30 23 O -6.06218 0.5 0 0
M  V30 24 C -7.79423 0.5 0 0
M  V30 25 O -8.66025 -6.38378e-16 0 0
M  V30 26 O -7.79423 -1.5 0 0
M  V30 27 O -6.06218 -2.5 0 0
M  V30 28 O -4.33013 -1.5 0 0
M  V30 29 O -0.866025 0.5 0 0
M  V30 30 C 0 0 0 0
M  V30 31 O 7.66801e-16 -3 0 0
M  V30 32 O 1.73205 -4 0 0
M  V30 33 C 0.866025 -4.5 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 32
M  V30 7 2 5 6
M  V30 8 1 5 31
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 1 9 30
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 29
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 17
M  V30 22 2 15 16
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 28
M  V30 28 1 20 21
M  V30 29 1 20 27
M  V30 30 1 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 24
M  V30 34 1 24 25
M  V30 35 1 29 30
M  V30 36 1 32 33
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