CAS号:205370-59-8-Pinocembrin-7-O-(3''-galloyl-4'',6''-(S)-hexahydroxydiphenoyl)-β-D-glucose - [3,4,5,12,21,22,23-Heptahydroxy-13-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate-科华智慧

1. 主信息

英文名:	[3,4,5,12,21,22,23-Heptahydroxy-13-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
中文名:	Pinocembrin-7-O-(3''-galloyl-4'',6''-(S)-hexahydroxydiphenoyl)-β-D-glucose
CAS编号:	205370-59-8
化学分子式：	C₄₂H₃₂O₂₁
化学分子量：	872.7 g/mol
SMILES：	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC=CC=C8
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	768	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

[3,4,5,12,21,22,23-heptahydroxy-13-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C42H32O21/c43-19-8-16(9-26-30(19)20(44)12-25(60-26)14-4-2-1-3-5-14)59-42-36(54)38(63-39(55)15-6-21(45)31(49)22(46)7-15)37-27(61-42)13-58-40(56)17-10-23(47)32(50)34(52)28(17)29-18(41(57)62-37)11-24(48)33(51)35(29)53/h1-11,25,27,36-38,42-43,45-54H,12-13H2

4.3 InChlKey

HJEXOQUMFMERIM-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC=CC=C8

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 70 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 2 0 0
M  V30 2 C 0.866025 1.5 0 0
M  V30 3 O 1.77636e-15 2 0 0
M  V30 4 C 1.77636e-15 3 0 0
M  V30 5 C -0.866025 3.5 0 0
M  V30 6 C -0.866025 4.5 0 0
M  V30 7 C 1.33227e-15 5 0 0
M  V30 8 C 0.866025 4.5 0 0
M  V30 9 C 0.866025 3.5 0 0
M  V30 10 C 1.73205 3 0 0
M  V30 11 O 2.59808 3.5 0 0
M  V30 12 O 1.73205 5 0 0
M  V30 13 O -1.73205 5 0 0
M  V30 14 C -2.59808 4.5 0 0
M  V30 15 C -2.59808 3.5 0 0
M  V30 16 C -3.4641 3 0 0
M  V30 17 C -4.33013 3.5 0 0
M  V30 18 C -4.33013 4.5 0 0
M  V30 19 O -3.4641 5 0 0
M  V30 20 C -4.87077 5.34125 0 0
M  V30 21 O -5.7804 5.75667 0 0
M  V30 22 C -6.77022 5.61435 0 0
M  V30 23 O -7.18564 6.52399 0 0
M  V30 24 C -7.52597 4.95949 0 0
M  V30 25 C -8.21605 5.68323 0 0
M  V30 26 C -9.18786 5.44747 0 0
M  V30 27 C -9.46959 4.48798 0 0
M  V30 28 C -8.77951 3.76424 0 0
M  V30 29 C -7.8077 4 0 0
M  V30 30 C -7.52597 3.04051 0 0
M  V30 31 C -8.47097 2.71344 0 0
M  V30 32 C -8.66022 1.73151 0 0
M  V30 33 C -7.90447 1.07665 0 0
M  V30 34 C -6.95947 1.40372 0 0
M  V30 35 C -6.77022 2.38565 0 0
M  V30 36 C -5.7804 2.24333 0 0
M  V30 37 O -5.63808 1.25351 0 0
M  V30 38 O -4.87077 2.65875 0 0
M  V30 39 O -8.09372 0.0947209 0 0
M  V30 40 O -9.60522 1.40444 0 0
M  V30 41 O -9.22672 3.3683 0 0
M  V30 42 O -9.06125 2.80475 0 0
M  V30 43 O -10.4414 4.25222 0 0
M  V30 44 O -9.87794 6.1712 0 0
M  V30 45 O -3.4641 2 0 0
M  V30 46 C -4.33013 1.5 0 0
M  V30 47 O -5.19615 2 0 0
M  V30 48 C -4.33013 0.5 0 0
M  V30 49 C -3.4641 -1.11022e-15 0 0
M  V30 50 C -3.4641 -1 0 0
M  V30 51 C -4.33013 -1.5 0 0
M  V30 52 C -5.19615 -1 0 0
M  V30 53 C -5.19615 -3.55271e-15 0 0
M  V30 54 O -6.06218 -1.5 0 0
M  V30 55 O -4.33013 -2.5 0 0
M  V30 56 O -2.59808 -1.5 0 0
M  V30 57 O -1.73205 3 0 0
M  V30 58 C 0.866025 0.5 0 0
M  V30 59 C 1.73205 7.77156e-16 0 0
M  V30 60 C 1.73205 -1 0 0
M  V30 61 C 0.866025 -1.5 0 0
M  V30 62 C 1.33227e-15 -1 0 0
M  V30 63 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 58
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 13
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 13 14
M  V30 17 1 14 19
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 15 57
M  V30 21 1 16 17
M  V30 22 1 16 45
M  V30 23 1 17 38
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 18 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 2 22 23
M  V30 30 1 22 24
M  V30 31 1 24 29
M  V30 32 2 24 25
M  V30 33 1 25 26
M  V30 34 2 26 27
M  V30 35 1 26 44
M  V30 36 1 27 28
M  V30 37 1 27 43
M  V30 38 2 28 29
M  V30 39 1 28 42
M  V30 40 1 29 30
M  V30 41 1 30 35
M  V30 42 2 30 31
M  V30 43 1 31 32
M  V30 44 1 31 41
M  V30 45 2 32 33
M  V30 46 1 32 40
M  V30 47 1 33 34
M  V30 48 1 33 39
M  V30 49 2 34 35
M  V30 50 1 35 36
M  V30 51 2 36 37
M  V30 52 1 36 38
M  V30 53 1 45 46
M  V30 54 2 46 47
M  V30 55 1 46 48
M  V30 56 1 48 53
M  V30 57 2 48 49
M  V30 58 1 49 50
M  V30 59 2 50 51
M  V30 60 1 50 56
M  V30 61 1 51 52
M  V30 62 1 51 55
M  V30 63 2 52 53
M  V30 64 1 52 54
M  V30 65 1 58 63
M  V30 66 2 58 59
M  V30 67 1 59 60
M  V30 68 2 60 61
M  V30 69 1 61 62
M  V30 70 2 62 63
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