CAS号:89412-79-3-竹节香附素A - Raddeanin A-科华智慧

1. 主信息

英文名:	Raddeanin A
中文名:	竹节香附素A
CAS编号:	89412-79-3
化学分子式：	C₄₇H₇₆O₁₆
化学分子量：	897.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O)O)O
来源：	多被银莲花鹤峰银莲花
结构类型：	三萜类
其它名称或标识：	anemodeanin A oleanolic acid 3-O-alpha-rhamnopyranosyl(1-2)-beta-glucopyranosyl(1-2)-alpha-arabinopyranoside

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%	512	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)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(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

VQQGPFFHGWNIGX-PPCHTBMASA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)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]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)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 13.6612 4.92958 0 0
M  V30 2 C 12.8074 4.43662 0 0
M  V30 3 C 12.8074 3.4507 0 0
M  V30 4 C 11.9536 2.95775 0 0
M  V30 5 C 11.0998 3.4507 0 0
M  V30 6 C 11.0998 4.43662 0 0
M  V30 7 O 11.9536 4.92958 0 0
M  V30 8 O 10.2459 4.92958 0 0
M  V30 9 C 10.2459 5.91549 0 0
M  V30 10 C 11.0998 6.40845 0 0
M  V30 11 C 11.0998 7.39437 0 0
M  V30 12 C 10.2459 7.88732 0 0
M  V30 13 O 9.39211 7.39437 0 0
M  V30 14 C 9.39211 6.40845 0 0
M  V30 15 O 8.53828 5.91549 0 0
M  V30 16 C 7.68445 6.40845 0 0
M  V30 17 C 7.68445 7.39437 0 0
M  V30 18 C 6.83062 7.88732 0 0
M  V30 19 C 5.9768 7.39437 0 0
M  V30 20 O 5.9768 6.40845 0 0
M  V30 21 C 6.83062 5.91549 0 0
M  V30 22 O 6.83062 4.92958 0 0
M  V30 23 C 5.9768 4.43662 0 0
M  V30 24 C 5.12297 4.92958 0 0
M  V30 25 C 4.26914 4.43662 0 0
M  V30 26 C 4.26914 3.4507 0 0
M  V30 27 C 5.12297 2.95775 0 0
M  V30 28 C 5.9768 3.4507 0 0
M  V30 29 C 6.96271 3.4507 0 0
M  V30 30 C 6.46975 2.59688 0 0
M  V30 31 C 5.12297 1.97183 0 0
M  V30 32 C 4.26914 1.47887 0 0
M  V30 33 C 3.41531 1.97183 0 0
M  V30 34 C 3.41531 2.95775 0 0
M  V30 35 C 2.56148 3.4507 0 0
M  V30 36 C 1.70766 2.95775 0 0
M  V30 37 C 1.70766 1.97183 0 0
M  V30 38 C 2.56148 1.47887 0 0
M  V30 39 C 2.56148 0.492958 0 0
M  V30 40 C 1.70766 -3.94051e-15 0 0
M  V30 41 C 0.853828 0.492958 0 0
M  V30 42 C 0.853828 1.47887 0 0
M  V30 43 C 4.92564e-15 1.97183 0 0
M  V30 44 C -0.853828 1.47887 0 0
M  V30 45 C -0.853828 0.492958 0 0
M  V30 46 C 0 -0 0 0
M  V30 47 C -1.83974 1.47887 0 0
M  V30 48 C -1.34679 2.3327 0 0
M  V30 49 C 0.853828 -0.492958 0 0
M  V30 50 O 1.70766 -0.985915 0 0
M  V30 51 O 2.07971e-15 -0.985915 0 0
M  V30 52 C 4.26914 0.492958 0 0
M  V30 53 C 3.41531 0.985915 0 0
M  V30 54 C 3.41531 3.94366 0 0
M  V30 55 O 6.83062 8.87324 0 0
M  V30 56 O 8.53828 7.88732 0 0
M  V30 57 C 10.2459 8.87324 0 0
M  V30 58 O 9.39211 9.3662 0 0
M  V30 59 O 11.9536 7.88732 0 0
M  V30 60 O 11.9536 5.91549 0 0
M  V30 61 O 10.2459 2.95775 0 0
M  V30 62 O 11.9536 1.97183 0 0
M  V30 63 O 13.6612 2.95775 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 59
M  V30 19 1 12 13
M  V30 20 1 12 57
M  V30 21 1 13 14
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 56
M  V30 28 1 18 19
M  V30 29 1 18 55
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 28
M  V30 35 1 23 24
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 26 34
M  V30 39 1 26 27
M  V30 40 1 26 54
M  V30 41 1 27 28
M  V30 42 1 27 31
M  V30 43 1 28 29
M  V30 44 1 28 30
M  V30 45 1 31 32
M  V30 46 1 32 33
M  V30 47 1 33 38
M  V30 48 1 33 34
M  V30 49 1 33 53
M  V30 50 1 34 35
M  V30 51 1 35 36
M  V30 52 2 36 37
M  V30 53 1 37 42
M  V30 54 1 37 38
M  V30 55 1 38 39
M  V30 56 1 38 52
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 46
M  V30 60 1 41 42
M  V30 61 1 41 49
M  V30 62 1 42 43
M  V30 63 1 43 44
M  V30 64 1 44 45
M  V30 65 1 44 47
M  V30 66 1 44 48
M  V30 67 1 45 46
M  V30 68 2 49 50
M  V30 69 1 49 51
M  V30 70 1 57 58
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
多被银莲花	Radde Windflower	Anemone raddeana
两头尖	Radde Anemone Rhizome	Rhizoma Ahemones Daddeae

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	29515110
MTOR	1p36.22	29515110
SRC	20q11.23	29515110

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8. 相关疾病

疾病名称	疾病类型	参考文献
Bone Resorption	phenotype	29515110
Osteolysis	phenotype	29515110

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--暂无3D模型数据--