CAS号:128730-82-5-Kalopanaxsaponin H - (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid-科华智慧

1. 主信息

英文名:	(4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
中文名:	Kalopanaxsaponin H
CAS编号:	128730-82-5
化学分子式：	C₄₇H₇₆O₁₇
化学分子量：	913.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
来源：	山银花
结构类型：	-
其它名称或标识：	kalopanax saponin H kalopanaxsaponin H

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%	2000	点击购买	-20℃	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

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

4.2 InChl

InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37?,38-,39-,40-,43-,44-,45+,46+,47+/m0/s1

4.3 InChlKey

AMXYFWUYMQOLRN-VSLJUTLUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)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)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O

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 4.26999 -1.47917 0 0
M  V30 2 C 3.41599 -0.986111 0 0
M  V30 3 C 2.56199 -1.47917 0 0
M  V30 4 C 1.70799 -0.986111 0 0
M  V30 5 C 1.70799 -3.28441e-16 0 0
M  V30 6 C 2.56199 0.493056 0 0
M  V30 7 O 3.41599 4.37921e-16 0 0
M  V30 8 O 2.56199 1.47917 0 0
M  V30 9 C 3.41599 1.97222 0 0
M  V30 10 C 3.41599 2.95833 0 0
M  V30 11 C 4.26999 3.45139 0 0
M  V30 12 C 5.12398 2.95833 0 0
M  V30 13 O 5.12398 1.97222 0 0
M  V30 14 C 4.26999 1.47917 0 0
M  V30 15 O 4.26999 0.493056 0 0
M  V30 16 C 5.12398 1.31376e-15 0 0
M  V30 17 C 5.97798 0.493056 0 0
M  V30 18 C 6.83198 4.37921e-15 0 0
M  V30 19 C 6.83198 -0.986111 0 0
M  V30 20 C 5.97798 -1.47917 0 0
M  V30 21 C 5.12398 -0.986111 0 0
M  V30 22 C 4.13787 -0.986111 0 0
M  V30 23 C 4.63093 -1.84011 0 0
M  V30 24 O 5.12398 -2.69411 0 0
M  V30 25 C 5.97798 -2.46528 0 0
M  V30 26 C 6.83198 -2.95833 0 0
M  V30 27 C 7.68598 -2.46528 0 0
M  V30 28 C 7.68598 -1.47917 0 0
M  V30 29 C 8.53997 -0.986111 0 0
M  V30 30 C 9.39397 -1.47917 0 0
M  V30 31 C 9.39397 -2.46528 0 0
M  V30 32 C 8.53997 -2.95833 0 0
M  V30 33 C 8.53997 -3.94444 0 0
M  V30 34 C 9.39397 -4.4375 0 0
M  V30 35 C 10.248 -3.94444 0 0
M  V30 36 C 10.248 -2.95833 0 0
M  V30 37 C 11.102 -2.46528 0 0
M  V30 38 C 11.956 -2.95833 0 0
M  V30 39 C 11.956 -3.94444 0 0
M  V30 40 C 11.102 -4.4375 0 0
M  V30 41 C 12.9421 -2.95833 0 0
M  V30 42 C 12.449 -2.10434 0 0
M  V30 43 C 10.248 -4.93056 0 0
M  V30 44 O 9.39397 -5.42361 0 0
M  V30 45 O 11.102 -5.42361 0 0
M  V30 46 C 6.83198 -3.94444 0 0
M  V30 47 C 7.68598 -3.45139 0 0
M  V30 48 C 7.68598 -0.493056 0 0
M  V30 49 O 4.26999 4.4375 0 0
M  V30 50 O 2.56199 3.45139 0 0
M  V30 51 O 0.853997 0.493056 0 0
M  V30 52 O 0.853997 -1.47917 0 0
M  V30 53 C -1.0948e-16 -0.986111 0 0
M  V30 54 C -0.853997 -1.47917 0 0
M  V30 55 C -1.70799 -0.986111 0 0
M  V30 56 C -1.70799 -1.0948e-16 0 0
M  V30 57 C -0.853997 0.493056 0 0
M  V30 58 O -0 -0 0 0
M  V30 59 C -0.853997 1.47917 0 0
M  V30 60 O -1.75169e-15 1.97222 0 0
M  V30 61 O -2.56199 0.493056 0 0
M  V30 62 O -2.56199 -1.47917 0 0
M  V30 63 O -0.853997 -2.46528 0 0
M  V30 64 O 2.56199 -2.46528 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 64
M  V30 6 1 4 5
M  V30 7 1 4 52
M  V30 8 1 5 6
M  V30 9 1 5 51
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 50
M  V30 17 1 11 12
M  V30 18 1 11 49
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 28
M  V30 28 1 19 20
M  V30 29 1 19 48
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 1 27 28
M  V30 39 1 27 47
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 31 36
M  V30 44 1 31 32
M  V30 45 1 32 33
M  V30 46 1 32 46
M  V30 47 1 33 34
M  V30 48 1 34 35
M  V30 49 1 35 40
M  V30 50 1 35 36
M  V30 51 1 35 43
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 41
M  V30 56 1 38 42
M  V30 57 1 39 40
M  V30 58 2 43 44
M  V30 59 1 43 45
M  V30 60 1 52 53
M  V30 61 1 53 58
M  V30 62 1 53 54
M  V30 63 1 54 55
M  V30 64 1 54 63
M  V30 65 1 55 56
M  V30 66 1 55 62
M  V30 67 1 56 57
M  V30 68 1 56 61
M  V30 69 1 57 58
M  V30 70 1 57 59
M  V30 71 1 59 60
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