CAS号:53956-04-0-甘草酸单铵盐;甘草酸铵 - Ammonium glycyrrhizate-科华智慧

1. 主信息

英文名:	Ammonium glycyrrhizate
中文名:	甘草酸单铵盐;甘草酸铵
CAS编号:	53956-04-0
化学分子式：	C₄₂H₆₅NO₁₆
化学分子量：	840.0 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
来源：	甘草
结构类型：	三萜类
其它名称或标识：	12, Po Acid, Glycyrrhetic Acid, Glycyrrhetinic Acid, Rhetinic Acid, Uralenic

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%	320	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1344	点击购买	2-8℃	现货	-
科华智慧	5g	BR，98%(UV)	72	点击购买	2-8℃	现货	-
科华智慧	25g	BR，98%(UV)	240	点击购买	2-8℃	现货	-
科华智慧	100g	BR，98%(UV)	704	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane

4.2 InChl

InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1

4.3 InChlKey

ILRKKHJEINIICQ-OOFFSTKBSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N

4.5 lsomeric SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.37055 -4.6933 0 0
M  V30 2 C 7.32162 -4.43846 0 0
M  V30 3 C 8.17432 -3.94615 0 0
M  V30 4 C 8.17432 -2.96154 0 0
M  V30 5 C 9.02702 -2.46923 0 0
M  V30 6 C 9.87972 -2.96154 0 0
M  V30 7 C 9.87972 -3.94615 0 0
M  V30 8 C 9.02702 -4.43846 0 0
M  V30 9 C 9.02702 -5.42308 0 0
M  V30 10 C 8.17432 -5.91538 0 0
M  V30 11 C 7.32162 -5.42308 0 0
M  V30 12 O 6.46891 -5.91538 0 0
M  V30 13 C 5.61621 -5.42308 0 0
M  V30 14 C 4.76351 -5.91538 0 0
M  V30 15 C 3.91081 -5.42308 0 0
M  V30 16 C 3.91081 -4.43846 0 0
M  V30 17 C 4.76351 -3.94615 0 0
M  V30 18 O 5.61621 -4.43846 0 0
M  V30 19 C 4.76351 -2.96154 0 0
M  V30 20 O 5.61621 -2.46923 0 0
M  V30 21 O 3.91081 -2.46923 0 0
M  V30 22 O 3.05811 -3.94615 0 0
M  V30 23 O 3.05811 -5.91538 0 0
M  V30 24 O 4.76351 -6.9 0 0
M  V30 25 C 3.91081 -7.39231 0 0
M  V30 26 C 3.91081 -8.37692 0 0
M  V30 27 C 3.05811 -8.86923 0 0
M  V30 28 C 2.2054 -8.37692 0 0
M  V30 29 C 2.2054 -7.39231 0 0
M  V30 30 O 3.05811 -6.9 0 0
M  V30 31 C 1.3527 -6.9 0 0
M  V30 32 O 1.3527 -5.91538 0 0
M  V30 33 O 0.5 -7.39231 0 0
M  V30 34 O 1.3527 -8.86923 0 0
M  V30 35 O 3.05811 -9.85385 0 0
M  V30 36 O 4.76351 -8.86923 0 0
M  V30 37 C 9.87972 -4.93077 0 0
M  V30 38 C 10.7324 -4.43846 0 0
M  V30 39 O 10.7324 -5.42308 0 0
M  V30 40 C 11.5851 -3.94615 0 0
M  V30 41 C 11.5851 -2.96154 0 0
M  V30 42 C 10.7324 -2.46923 0 0
M  V30 43 C 10.7324 -1.48462 0 0
M  V30 44 C 11.5851 -0.992308 0 0
M  V30 45 C 12.4378 -1.48462 0 0
M  V30 46 C 12.4378 -2.46923 0 0
M  V30 47 C 13.2905 -2.96154 0 0
M  V30 48 C 14.1432 -2.46923 0 0
M  V30 49 C 14.1432 -1.48462 0 0
M  V30 50 C 13.2905 -0.992308 0 0
M  V30 51 C 14.6355 -3.32193 0 0
M  V30 52 C 15.1278 -2.46923 0 0
M  V30 53 O 15.6202 -3.32193 0 0
M  V30 54 O 15.6202 -1.61653 0 0
M  V30 55 C 12.4378 -0.5 0 0
M  V30 56 C 9.02702 -1.48462 0 0
M  V30 57 C 9.87972 -1.97692 0 0
M  V30 58 C 7.45013 -3.46227 0 0
M  V30 59 N 0.5 -10.8538 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 58
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 42
M  V30 10 1 6 7
M  V30 11 1 6 57
M  V30 12 1 7 8
M  V30 13 1 7 38
M  V30 14 1 8 9
M  V30 15 1 8 37
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 18
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 14 24
M  V30 24 1 15 16
M  V30 25 1 15 23
M  V30 26 1 16 17
M  V30 27 1 16 22
M  V30 28 1 17 18
M  V30 29 1 17 19
M  V30 30 2 19 20
M  V30 31 1 19 21
M  V30 32 1 24 25
M  V30 33 1 25 30
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 26 36
M  V30 37 1 27 28
M  V30 38 1 27 35
M  V30 39 1 28 29
M  V30 40 1 28 34
M  V30 41 1 29 30
M  V30 42 1 29 31
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 2 38 39
M  V30 46 1 38 40
M  V30 47 2 40 41
M  V30 48 1 41 46
M  V30 49 1 41 42
M  V30 50 1 42 43
M  V30 51 1 42 56
M  V30 52 1 43 44
M  V30 53 1 44 45
M  V30 54 1 45 50
M  V30 55 1 45 46
M  V30 56 1 45 55
M  V30 57 1 46 47
M  V30 58 1 47 48
M  V30 59 1 48 49
M  V30 60 1 48 51
M  V30 61 1 48 52
M  V30 62 1 49 50
M  V30 63 2 52 53
M  V30 64 1 52 54
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
炙甘草	Prepared Liauorice Root	Radix Glycyrrhizae Preparata

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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