CAS号:108906-69-0-毛冬青皂苷B2 - 10-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid-科华智慧

1. 主信息

英文名:	10-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
中文名:	毛冬青皂苷B2
CAS编号:	108906-69-0
化学分子式：	C₄₇H₇₆O₁₇
化学分子量：	913.1 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	1280	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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

10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C47H76O17/c1-21-11-16-47(41(56)57)18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(42(3,4)26(43)12-15-45(27,44)7)62-39-35(30(51)24(49)20-59-39)64-40-36(33(54)31(52)25(19-48)61-40)63-38-34(55)32(53)29(50)22(2)60-38/h9,21-22,24-40,48-55,58H,10-20H2,1-8H3,(H,56,57)

4.3 InChlKey

KWHRIYSRPSARCX-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 71 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.853997 -1.47917 0 0
M  V30 2 C -0.853997 -0.493056 0 0
M  V30 3 C -1.70799 3.22967e-15 0 0
M  V30 4 C -1.70799 0.986111 0 0
M  V30 5 C -0.853997 1.47917 0 0
M  V30 6 C -0.853997 2.46528 0 0
M  V30 7 C 5.35927e-15 2.95833 0 0
M  V30 8 C 0.853997 2.46528 0 0
M  V30 9 C 0.853997 1.47917 0 0
M  V30 10 C 1.70799 0.986111 0 0
M  V30 11 C 2.56199 1.47917 0 0
M  V30 12 C 2.56199 2.46528 0 0
M  V30 13 C 1.70799 2.95833 0 0
M  V30 14 C 1.70799 3.94444 0 0
M  V30 15 C 2.56199 4.4375 0 0
M  V30 16 C 3.41599 3.94444 0 0
M  V30 17 C 3.41599 2.95833 0 0
M  V30 18 C 4.26999 2.46528 0 0
M  V30 19 C 5.12398 2.95833 0 0
M  V30 20 C 5.12398 3.94444 0 0
M  V30 21 C 4.26999 4.4375 0 0
M  V30 22 C 4.76304 5.2915 0 0
M  V30 23 C 3.77693 5.2915 0 0
M  V30 24 O 5.97798 4.4375 0 0
M  V30 25 C 5.97798 5.42361 0 0
M  V30 26 C 6.83198 5.91667 0 0
M  V30 27 C 6.83198 6.90278 0 0
M  V30 28 C 5.97798 7.39583 0 0
M  V30 29 C 5.12398 6.90278 0 0
M  V30 30 O 5.12398 5.91667 0 0
M  V30 31 O 5.97798 8.38194 0 0
M  V30 32 O 7.68598 7.39583 0 0
M  V30 33 O 7.68598 5.42361 0 0
M  V30 34 C 8.53997 5.91667 0 0
M  V30 35 C 9.39397 5.42361 0 0
M  V30 36 C 10.248 5.91667 0 0
M  V30 37 C 10.248 6.90278 0 0
M  V30 38 C 9.39397 7.39583 0 0
M  V30 39 O 8.53997 6.90278 0 0
M  V30 40 C 9.39397 8.38194 0 0
M  V30 41 O 8.53997 8.875 0 0
M  V30 42 O 11.102 7.39583 0 0
M  V30 43 O 11.102 5.42361 0 0
M  V30 44 O 9.39397 4.4375 0 0
M  V30 45 C 10.248 3.94444 0 0
M  V30 46 C 10.248 2.95833 0 0
M  V30 47 C 11.102 2.46528 0 0
M  V30 48 C 11.956 2.95833 0 0
M  V30 49 C 11.956 3.94444 0 0
M  V30 50 O 11.102 4.4375 0 0
M  V30 51 C 12.81 4.4375 0 0
M  V30 52 O 12.81 2.46528 0 0
M  V30 53 O 11.102 1.47917 0 0
M  V30 54 O 9.39397 2.46528 0 0
M  V30 55 C 3.41599 1.97222 0 0
M  V30 56 C 9.9192e-15 3.94444 0 0
M  V30 57 C 1.49448e-15 0.986111 0 0
M  V30 58 C 0 0 0 0
M  V30 59 C 0.493056 -0.853997 0 0
M  V30 60 O 0.986111 -6.18633e-16 0 0
M  V30 61 C 0.853997 3.45139 0 0
M  V30 62 C -1.70799 1.97222 0 0
M  V30 63 O -1.70799 2.95833 0 0
M  V30 64 O -2.56199 1.47917 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 58
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 57
M  V30 7 1 5 6
M  V30 8 1 5 62
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 61
M  V30 14 2 9 10
M  V30 15 1 9 57
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 56
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 55
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 24 25
M  V30 35 1 25 30
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 26 33
M  V30 39 1 27 28
M  V30 40 1 27 32
M  V30 41 1 28 29
M  V30 42 1 28 31
M  V30 43 1 29 30
M  V30 44 1 33 34
M  V30 45 1 34 39
M  V30 46 1 34 35
M  V30 47 1 35 36
M  V30 48 1 35 44
M  V30 49 1 36 37
M  V30 50 1 36 43
M  V30 51 1 37 38
M  V30 52 1 37 42
M  V30 53 1 38 39
M  V30 54 1 38 40
M  V30 55 1 40 41
M  V30 56 1 44 45
M  V30 57 1 45 50
M  V30 58 1 45 46
M  V30 59 1 46 47
M  V30 60 1 46 54
M  V30 61 1 47 48
M  V30 62 1 47 53
M  V30 63 1 48 49
M  V30 64 1 48 52
M  V30 65 1 49 50
M  V30 66 1 49 51
M  V30 67 1 57 58
M  V30 68 1 58 59
M  V30 69 1 58 60
M  V30 70 2 62 63
M  V30 71 1 62 64
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