CAS号:18942-26-2-诃子酸（诃子林鞣酸） - 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid-科华智慧

1. 主信息

英文名:	2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
中文名:	诃子酸（诃子林鞣酸）
CAS编号:	18942-26-2
化学分子式：	C₄₁H₃₂O₂₇
化学分子量：	956.7 g/mol
SMILES：	C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
来源：	诃子
结构类型：	鞣质
其它名称或标识：	chebulinic acid

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%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1600	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

2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

4.2 InChl

InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1

4.3 InChlKey

YGVHOSGNOYKRIH-FJPMMHPYSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

4.5 lsomeric SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.55984 4.43377 0 0
M  V30 2 C -1.70656 3.94113 0 0
M  V30 3 C -1.70656 2.95585 0 0
M  V30 4 C -2.55984 2.46321 0 0
M  V30 5 C -3.41312 2.95585 0 0
M  V30 6 C -3.41312 3.94113 0 0
M  V30 7 O -4.2664 4.43377 0 0
M  V30 8 O -4.2664 2.46321 0 0
M  V30 9 O -2.55984 1.47792 0 0
M  V30 10 C -0.85328 4.43377 0 0
M  V30 11 O 5.75621e-15 3.94113 0 0
M  V30 12 O -0.85328 5.41905 0 0
M  V30 13 C 8.19676e-15 5.91169 0 0
M  V30 14 C 0.85328 5.41905 0 0
M  V30 15 C 0.85328 4.43377 0 0
M  V30 16 C 1.70656 3.94113 0 0
M  V30 17 C 2.55984 4.43377 0 0
M  V30 18 C 2.55984 5.41905 0 0
M  V30 19 O 1.70656 5.91169 0 0
M  V30 20 O 3.41312 5.91169 0 0
M  V30 21 C 4.2664 5.41905 0 0
M  V30 22 O 4.2664 4.43377 0 0
M  V30 23 C 5.11968 5.91169 0 0
M  V30 24 C 5.11968 6.89698 0 0
M  V30 25 C 5.97296 7.38962 0 0
M  V30 26 C 6.82624 6.89698 0 0
M  V30 27 C 6.82624 5.91169 0 0
M  V30 28 C 5.97296 5.41905 0 0
M  V30 29 O 7.67952 5.41905 0 0
M  V30 30 O 7.67952 7.38962 0 0
M  V30 31 O 5.97296 8.3749 0 0
M  V30 32 O 2.87216 3.89281 0 0
M  V30 33 C 2.87216 3.26817 0 0
M  V30 34 O 3.82387 3.01316 0 0
M  V30 35 C 2.55984 2.72721 0 0
M  V30 36 C 3.1008 2.41489 0 0
M  V30 37 C 3.1008 1.79025 0 0
M  V30 38 C 2.55984 1.47792 0 0
M  V30 39 C 2.01888 1.79025 0 0
M  V30 40 C 2.01888 2.41489 0 0
M  V30 41 C 1.39424 2.41489 0 0
M  V30 42 C 0.85328 2.72721 0 0
M  V30 43 C 0.540958 3.26817 0 0
M  V30 44 O -0.410752 3.01316 0 0
M  V30 45 O 0.540958 3.89281 0 0
M  V30 46 C 0.15658 2.03051 0 0
M  V30 47 C -0.79513 2.28552 0 0
M  V30 48 O -1.05014 3.23723 0 0
M  V30 49 O -1.49183 1.58882 0 0
M  V30 50 C 1.0336 2.05425 0 0
M  V30 51 C 1.1656 1.56161 0 0
M  V30 52 O 0.468902 0.86491 0 0
M  V30 53 O 1.65824 1.42961 0 0
M  V30 54 O 0.0818891 2.30926 0 0
M  V30 55 O 2.55984 0.492641 0 0
M  V30 56 O 3.95408 1.2976 0 0
M  V30 57 O 1.70656 2.95585 0 0
M  V30 58 C 0.85328 2.46321 0 0
M  V30 59 O 5.41104e-15 2.95585 0 0
M  V30 60 C 0.85328 0.492641 0 0
M  V30 61 C 1.70656 -1.12123e-15 0 0
M  V30 62 C 1.70656 -0.985282 0 0
M  V30 63 C 0.85328 -1.47792 0 0
M  V30 64 C -7.82722e-16 -0.985282 0 0
M  V30 65 C 0 -0 0 0
M  V30 66 O -0.85328 -1.47792 0 0
M  V30 67 O 0.85328 -2.46321 0 0
M  V30 68 O 2.55984 -1.47792 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 2 10
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 2 10 11
M  V30 12 1 10 12
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 1 14 19
M  V30 16 1 14 15
M  V30 17 1 15 45
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 57
M  V30 21 1 17 18
M  V30 22 1 17 32
M  V30 23 1 18 19
M  V30 24 1 18 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 21 23
M  V30 28 1 23 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 25 31
M  V30 33 1 26 27
M  V30 34 1 26 30
M  V30 35 2 27 28
M  V30 36 1 27 29
M  V30 37 1 32 33
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 35 40
M  V30 41 2 35 36
M  V30 42 1 36 37
M  V30 43 2 37 38
M  V30 44 1 37 56
M  V30 45 1 38 39
M  V30 46 1 38 55
M  V30 47 1 39 53
M  V30 48 2 39 40
M  V30 49 1 40 41
M  V30 50 1 41 42
M  V30 51 1 41 50
M  V30 52 1 42 43
M  V30 53 1 42 46
M  V30 54 2 43 44
M  V30 55 1 43 45
M  V30 56 1 46 47
M  V30 57 2 47 48
M  V30 58 1 47 49
M  V30 59 1 50 51
M  V30 60 1 50 54
M  V30 61 2 51 52
M  V30 62 1 51 53
M  V30 63 1 57 58
M  V30 64 2 58 59
M  V30 65 1 58 60
M  V30 66 1 60 65
M  V30 67 2 60 61
M  V30 68 1 61 62
M  V30 69 2 62 63
M  V30 70 1 62 68
M  V30 71 1 63 64
M  V30 72 1 63 67
M  V30 73 2 64 65
M  V30 74 1 64 66
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