CAS号:106758-54-7-青阳参苷元B - Qingyangshengenin B-科华智慧

1. 主信息

英文名:	Qingyangshengenin B
中文名:	青阳参苷元B
CAS编号:	106758-54-7
化学分子式：	C₄₉H₇₈O₁₆
化学分子量：	923.1 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)C=C(C)C(C)C)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≥96%	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] (E)-3,4-dimethylpent-2-enoate

4.2 InChl

InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1

4.3 InChlKey

YLHXSKZGPASTOD-ZMZOTGGVSA-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)C=C(C)C(C)C)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)/C=C(\C)/C(C)C)C)C)C)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 71 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.59067 -4.0991 0 0
M  V30 2 C -4.28165 -3.14804 0 0
M  V30 3 C -3.3035 -2.94013 0 0
M  V30 4 C -2.99448 -1.98907 0 0
M  V30 5 C -3.66362 -1.24593 0 0
M  V30 6 C -4.64176 -1.45384 0 0
M  V30 7 O -4.95078 -2.40489 0 0
M  V30 8 O -5.31089 -0.710693 0 0
M  V30 9 C -5.00188 0.240363 0 0
M  V30 10 C -4.02373 0.448275 0 0
M  V30 11 O -3.71471 1.39933 0 0
M  V30 12 C -4.38384 2.14248 0 0
M  V30 13 C -5.36199 1.93456 0 0
M  V30 14 C -5.67101 0.983508 0 0
M  V30 15 O -6.64915 0.775597 0 0
M  V30 16 C -6.95817 -0.17546 0 0
M  V30 17 O -4.07483 3.09353 0 0
M  V30 18 C -3.09668 3.30144 0 0
M  V30 19 C -2.42755 2.5583 0 0
M  V30 20 O -1.4494 2.76621 0 0
M  V30 21 C -1.14038 3.71727 0 0
M  V30 22 C -1.80951 4.46041 0 0
M  V30 23 C -2.78766 4.2525 0 0
M  V30 24 O -3.45679 4.99565 0 0
M  V30 25 C -4.43494 4.78773 0 0
M  V30 26 O -0.162235 3.92518 0 0
M  V30 27 C 0.506896 3.18203 0 0
M  V30 28 C 0.197879 2.23098 0 0
M  V30 29 C 0.867009 1.48783 0 0
M  V30 30 C 1.84516 1.69575 0 0
M  V30 31 C 2.51429 0.9526 0 0
M  V30 32 C 2.20527 0.0015439 0 0
M  V30 33 C 2.8744 -0.741601 0 0
M  V30 34 C 3.85255 -0.533689 0 0
M  V30 35 C 4.66157 -1.12147 0 0
M  V30 36 C 5.47058 -0.533689 0 0
M  V30 37 C 5.16157 0.417367 0 0
M  V30 38 C 4.16157 0.417367 0 0
M  V30 39 C 3.49244 1.16051 0 0
M  V30 40 C 3.80145 2.11157 0 0
M  V30 41 C 3.13232 2.85471 0 0
M  V30 42 C 2.15417 2.6468 0 0
M  V30 43 C 1.48504 3.38995 0 0
M  V30 44 O 4.47058 1.36842 0 0
M  V30 45 O 4.05704 1.41189 0 0
M  V30 46 C 5.16157 -1.9875 0 0
M  V30 47 O 6.16157 -1.9875 0 0
M  V30 48 C 4.66157 -2.85353 0 0
M  V30 49 O 4.16157 -1.9875 0 0
M  V30 50 C 3.18342 -1.27683 0 0
M  V30 51 O 2.56538 -1.69266 0 0
M  V30 52 C 3.23451 -2.4358 0 0
M  V30 53 O 4.21266 -2.22789 0 0
M  V30 54 C 2.9255 -3.38686 0 0
M  V30 55 C 3.59463 -4.13 0 0
M  V30 56 C 4.57278 -3.92209 0 0
M  V30 57 C 3.28561 -5.08106 0 0
M  V30 58 C 3.95474 -5.8242 0 0
M  V30 59 C 2.30746 -5.28897 0 0
M  V30 60 C 1.53614 0.744689 0 0
M  V30 61 C -2.73656 1.60724 0 0
M  V30 62 C -3.3546 -0.29487 0 0
M  V30 63 O -2.01634 -1.78116 0 0
M  V30 64 C -1.34721 -2.5243 0 0
M  V30 65 O -2.63437 -3.68327 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 65
M  V30 6 1 4 5
M  V30 7 1 4 63
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 62
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 61
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 60
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 2 54 55
M  V30 67 1 55 56
M  V30 68 1 55 57
M  V30 69 1 57 58
M  V30 70 1 57 59
M  V30 71 1 63 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
清洋参	Auricledleaf Mosquitotrap	Cynanchum otophyllum

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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