CAS号:106644-33-1-青阳参苷元A - Qingyangshengenin a-科华智慧

1. 主信息

英文名:	Qingyangshengenin a
中文名:	青阳参苷元A
CAS编号:	106644-33-1
化学分子式：	C₄₉H₇₂O₁₇
化学分子量：	933.1 g/mol
SMILES：	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)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	20mg	HPLC≥98%	800	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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate

4.2 InChl

InChI=1S/C49H72O17/c1-25-41(52)33(57-7)21-39(60-25)65-43-27(3)62-40(23-35(43)59-9)66-42-26(2)61-38(22-34(42)58-8)63-32-15-16-45(5)30(20-32)14-17-48(55)36(45)24-37(64-44(53)29-10-12-31(51)13-11-29)46(6)47(54,28(4)50)18-19-49(46,48)56/h10-14,25-27,32-43,51-52,54-56H,15-24H2,1-9H3/t25-,26-,27-,32+,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46-,47-,48+,49-/m1/s1

4.3 InChlKey

RSTNGBYEJQYFEJ-BVRKUPONSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)C8=CC=C(C=C8)O)C)C)C)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 73 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.54607 -4.02888 0 0
M  V30 2 C -4.23705 -3.07782 0 0
M  V30 3 C -3.2589 -2.86991 0 0
M  V30 4 C -2.94989 -1.91885 0 0
M  V30 5 C -3.61902 -1.17571 0 0
M  V30 6 C -4.59717 -1.38362 0 0
M  V30 7 O -4.90618 -2.33468 0 0
M  V30 8 O -5.2663 -0.640476 0 0
M  V30 9 C -4.95728 0.310581 0 0
M  V30 10 C -3.97913 0.518492 0 0
M  V30 11 O -3.67011 1.46955 0 0
M  V30 12 C -4.33925 2.21269 0 0
M  V30 13 C -5.31739 2.00478 0 0
M  V30 14 C -5.62641 1.05373 0 0
M  V30 15 O -6.60456 0.845814 0 0
M  V30 16 C -6.91357 -0.105243 0 0
M  V30 17 O -4.03023 3.16375 0 0
M  V30 18 C -3.05208 3.37166 0 0
M  V30 19 C -2.38295 2.62852 0 0
M  V30 20 O -1.4048 2.83643 0 0
M  V30 21 C -1.09579 3.78749 0 0
M  V30 22 C -1.76492 4.53063 0 0
M  V30 23 C -2.74306 4.32272 0 0
M  V30 24 O -3.41219 5.06586 0 0
M  V30 25 C -4.39034 4.85795 0 0
M  V30 26 O -0.117638 3.9954 0 0
M  V30 27 C 0.551493 3.25225 0 0
M  V30 28 C 0.242476 2.3012 0 0
M  V30 29 C 0.911606 1.55805 0 0
M  V30 30 C 1.88975 1.76596 0 0
M  V30 31 C 2.55888 1.02282 0 0
M  V30 32 C 2.24987 0.071761 0 0
M  V30 33 C 2.919 -0.671384 0 0
M  V30 34 C 3.89715 -0.463472 0 0
M  V30 35 C 4.70616 -1.05126 0 0
M  V30 36 C 5.51518 -0.463472 0 0
M  V30 37 C 5.20616 0.487584 0 0
M  V30 38 C 4.20616 0.487584 0 0
M  V30 39 C 3.53703 1.23073 0 0
M  V30 40 C 3.84605 2.18179 0 0
M  V30 41 C 3.17692 2.92493 0 0
M  V30 42 C 2.19877 2.71702 0 0
M  V30 43 C 1.52964 3.46016 0 0
M  V30 44 O 4.51518 1.43864 0 0
M  V30 45 O 4.10163 1.48211 0 0
M  V30 46 C 5.20616 -1.91728 0 0
M  V30 47 O 6.20616 -1.91728 0 0
M  V30 48 C 4.70616 -2.78331 0 0
M  V30 49 O 4.20616 -1.91728 0 0
M  V30 50 C 3.22801 -1.20662 0 0
M  V30 51 O 2.60998 -1.62244 0 0
M  V30 52 C 3.27911 -2.36559 0 0
M  V30 53 O 4.25726 -2.15767 0 0
M  V30 54 C 2.97009 -3.31664 0 0
M  V30 55 C 1.99195 -3.52455 0 0
M  V30 56 C 1.68293 -4.47561 0 0
M  V30 57 C 2.35206 -5.21875 0 0
M  V30 58 C 3.33021 -5.01084 0 0
M  V30 59 C 3.63923 -4.05979 0 0
M  V30 60 O 2.04304 -6.16981 0 0
M  V30 61 C 1.58074 0.814906 0 0
M  V30 62 C -2.69197 1.67746 0 0
M  V30 63 C -3.31 -0.224653 0 0
M  V30 64 O -1.97174 -1.71094 0 0
M  V30 65 C -1.30261 -2.45409 0 0
M  V30 66 O -2.58977 -3.61306 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 66
M  V30 6 1 4 5
M  V30 7 1 4 64
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 10 63
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 15 16
M  V30 22 1 17 18
M  V30 23 1 18 23
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 19 62
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 26
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 26 27
M  V30 34 1 27 43
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 30
M  V30 38 1 30 42
M  V30 39 1 30 31
M  V30 40 1 30 61
M  V30 41 1 31 39
M  V30 42 1 31 32
M  V30 43 1 32 33
M  V30 44 1 33 34
M  V30 45 1 33 51
M  V30 46 1 34 38
M  V30 47 1 34 35
M  V30 48 1 34 50
M  V30 49 1 35 36
M  V30 50 1 35 46
M  V30 51 1 35 49
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 45
M  V30 56 1 39 40
M  V30 57 1 39 44
M  V30 58 1 40 41
M  V30 59 2 41 42
M  V30 60 1 42 43
M  V30 61 2 46 47
M  V30 62 1 46 48
M  V30 63 1 51 52
M  V30 64 2 52 53
M  V30 65 1 52 54
M  V30 66 1 54 59
M  V30 67 2 54 55
M  V30 68 1 55 56
M  V30 69 2 56 57
M  V30 70 1 57 58
M  V30 71 1 57 60
M  V30 72 2 58 59
M  V30 73 1 64 65
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