CAS号:106577-39-3-黑海常春藤苷A1 - Hederacolchiside A1-科华智慧

1. 主信息

英文名:	Hederacolchiside A1
中文名:	黑海常春藤苷A1
CAS编号:	106577-39-3
化学分子式：	C₄₇H₇₆O₁₆
化学分子量：	897.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
来源：	白头翁多被银莲花
结构类型：	三萜类
其它名称或标识：	raddeanoside R13

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	5mg	HPLC≥98%	1100	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

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

4.3 InChlKey

FYSAXYBPXKLMJO-IFECXJOTSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O

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 4.26914 -4.43662 0 0
M  V30 2 C 3.41531 -4.92958 0 0
M  V30 3 C 3.41531 -5.91549 0 0
M  V30 4 C 2.56148 -6.40845 0 0
M  V30 5 C 1.70766 -5.91549 0 0
M  V30 6 C 1.70766 -4.92958 0 0
M  V30 7 O 2.56148 -4.43662 0 0
M  V30 8 O 0.853828 -4.43662 0 0
M  V30 9 C 0.853828 -3.4507 0 0
M  V30 10 C -1.53242e-15 -2.95775 0 0
M  V30 11 C -1.53242e-15 -1.97183 0 0
M  V30 12 C 0.853828 -1.47887 0 0
M  V30 13 O 1.70766 -1.97183 0 0
M  V30 14 C 1.70766 -2.95775 0 0
M  V30 15 O 2.56148 -3.4507 0 0
M  V30 16 C 3.41531 -2.95775 0 0
M  V30 17 C 3.41531 -1.97183 0 0
M  V30 18 C 4.26914 -1.47887 0 0
M  V30 19 C 5.12297 -1.97183 0 0
M  V30 20 C 5.12297 -2.95775 0 0
M  V30 21 C 4.26914 -3.4507 0 0
M  V30 22 C 3.77618 -4.30453 0 0
M  V30 23 C 4.7621 -4.30453 0 0
M  V30 24 C 5.9768 -3.4507 0 0
M  V30 25 C 6.83062 -2.95775 0 0
M  V30 26 C 6.83062 -1.97183 0 0
M  V30 27 C 5.9768 -1.47887 0 0
M  V30 28 C 5.9768 -0.492958 0 0
M  V30 29 C 6.83062 1.75134e-15 0 0
M  V30 30 C 7.68445 -0.492958 0 0
M  V30 31 C 7.68445 -1.47887 0 0
M  V30 32 C 8.53828 -1.97183 0 0
M  V30 33 C 9.39211 -1.47887 0 0
M  V30 34 C 9.39211 -0.492958 0 0
M  V30 35 C 8.53828 3.06484e-15 0 0
M  V30 36 C 8.53828 0.985915 0 0
M  V30 37 C 9.39211 1.47887 0 0
M  V30 38 C 10.2459 0.985915 0 0
M  V30 39 C 10.2459 4.37834e-15 0 0
M  V30 40 C 9.88506 2.3327 0 0
M  V30 41 C 8.89915 2.3327 0 0
M  V30 42 C 10.2459 -0.985915 0 0
M  V30 43 O 10.2459 -1.97183 0 0
M  V30 44 O 11.0998 -0.492958 0 0
M  V30 45 C 7.68445 -3.4507 0 0
M  V30 46 C 7.68445 -2.46479 0 0
M  V30 47 C 5.12297 -0.985915 0 0
M  V30 48 O -0.853828 -1.47887 0 0
M  V30 49 C -0.853828 -0.492958 0 0
M  V30 50 C -1.70766 -0 0 0
M  V30 51 C -1.70766 0.985915 0 0
M  V30 52 C -0.853828 1.47887 0 0
M  V30 53 C -1.25877e-15 0.985915 0 0
M  V30 54 O 0 -0 0 0
M  V30 55 C 0.853828 1.47887 0 0
M  V30 56 O 0.853828 2.46479 0 0
M  V30 57 O -0.853828 2.46479 0 0
M  V30 58 O -2.56148 1.47887 0 0
M  V30 59 O -2.56148 -0.492958 0 0
M  V30 60 O -0.853828 -3.4507 0 0
M  V30 61 O 0.853828 -6.40845 0 0
M  V30 62 O 2.56148 -7.39437 0 0
M  V30 63 O 4.26914 -6.40845 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 63
M  V30 6 1 4 5
M  V30 7 1 4 62
M  V30 8 1 5 6
M  V30 9 1 5 61
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 60
M  V30 17 1 11 12
M  V30 18 1 11 48
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 27
M  V30 28 1 19 20
M  V30 29 1 19 47
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 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 26 46
M  V30 39 1 27 28
M  V30 40 1 28 29
M  V30 41 2 29 30
M  V30 42 1 30 35
M  V30 43 1 30 31
M  V30 44 1 31 32
M  V30 45 1 31 45
M  V30 46 1 32 33
M  V30 47 1 33 34
M  V30 48 1 34 39
M  V30 49 1 34 35
M  V30 50 1 34 42
M  V30 51 1 35 36
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 37 40
M  V30 55 1 37 41
M  V30 56 1 38 39
M  V30 57 2 42 43
M  V30 58 1 42 44
M  V30 59 1 48 49
M  V30 60 1 49 54
M  V30 61 1 49 50
M  V30 62 1 50 51
M  V30 63 1 50 59
M  V30 64 1 51 52
M  V30 65 1 51 58
M  V30 66 1 52 53
M  V30 67 1 52 57
M  V30 68 1 53 54
M  V30 69 1 53 55
M  V30 70 1 55 56
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