CAS号:55056-80-9-原薯蓣皂苷 - Protodioscin-科华智慧

1. 主信息

英文名:	Protodioscin
中文名:	原薯蓣皂苷
CAS编号:	55056-80-9
化学分子式：	C₅₁H₈₄O₂₂
化学分子量：	1049.2 g/mol
SMILES：	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
来源：	穿龙薯蓣石刁柏菝葜
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	NSC-698 796 NSC698796 protodioscin

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%	540	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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1

4.3 InChlKey

LVTJOONKWUXEFR-UEZXSUPNSA-N

4.4 Canonical SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 81 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.788694 3.63693 0 0
M  V30 2 C 0.211306 3.63693 0 0
M  V30 3 C 0.799092 2.82791 0 0
M  V30 4 C 1.75015 3.13693 0 0
M  V30 5 C 2.33793 2.32791 0 0
M  V30 6 C 1.75015 1.5189 0 0
M  V30 7 C 0.799092 1.82791 0 0
M  V30 8 C 0.0559469 1.15878 0 0
M  V30 9 C 0.263859 0.180634 0 0
M  V30 10 C 1.21492 -0.128383 0 0
M  V30 11 C 1.95806 0.540748 0 0
M  V30 12 C 2.90912 0.231731 0 0
M  V30 13 C 3.11703 -0.746417 0 0
M  V30 14 C 2.37388 -1.41555 0 0
M  V30 15 C 1.42283 -1.10653 0 0
M  V30 16 C 0.679682 -1.77566 0 0
M  V30 17 C 0.887594 -2.75381 0 0
M  V30 18 C 1.83865 -3.06283 0 0
M  V30 19 C 2.5818 -2.39369 0 0
M  V30 20 O 2.04656 -4.04097 0 0
M  V30 21 C 1.30342 -4.7101 0 0
M  V30 22 C 0.352361 -4.40109 0 0
M  V30 23 C -0.390784 -5.07022 0 0
M  V30 24 C -0.182873 -6.04836 0 0
M  V30 25 C 0.768184 -6.35738 0 0
M  V30 26 O 1.51133 -5.68825 0 0
M  V30 27 C 0.976096 -7.33553 0 0
M  V30 28 O 0.232951 -8.00466 0 0
M  V30 29 O -0.926017 -6.7175 0 0
M  V30 30 C -0.718106 -7.69564 0 0
M  V30 31 C -1.46125 -8.36477 0 0
M  V30 32 C -1.25334 -9.34292 0 0
M  V30 33 C -0.302282 -9.65194 0 0
M  V30 34 C 0.440862 -8.98281 0 0
M  V30 35 O 0.232951 -8.00466 0 0
M  V30 36 C 1.39192 -9.29182 0 0
M  V30 37 O -0.0943706 -10.6301 0 0
M  V30 38 O -1.99648 -10.0121 0 0
M  V30 39 O -2.41231 -8.05576 0 0
M  V30 40 O -1.34184 -4.7612 0 0
M  V30 41 O 0.144449 -3.42294 0 0
M  V30 42 C -0.806608 -3.11392 0 0
M  V30 43 C -1.01452 -2.13577 0 0
M  V30 44 C -1.96558 -1.82676 0 0
M  V30 45 C -2.70872 -2.49589 0 0
M  V30 46 C -2.50081 -3.47404 0 0
M  V30 47 O -1.54975 -3.78305 0 0
M  V30 48 C -3.24395 -4.14317 0 0
M  V30 49 O -3.65978 -2.18687 0 0
M  V30 50 O -2.17349 -0.84861 0 0
M  V30 51 O -0.271375 -1.46664 0 0
M  V30 52 C 0.47177 -0.797513 0 0
M  V30 53 C -0.19543 1.72338 0 0
M  V30 54 O 1.75015 4.13693 0 0
M  V30 55 C 0.799092 4.44595 0 0
M  V30 56 C 0.0559469 5.11508 0 0
M  V30 57 C 0.263859 6.09322 0 0
M  V30 58 C -0.479286 6.76236 0 0
M  V30 59 C -1.43034 6.45334 0 0
M  V30 60 C -0.271375 7.7405 0 0
M  V30 61 O -1.01452 8.40963 0 0
M  V30 62 C -0.806608 9.38778 0 0
M  V30 63 C 0.144449 9.6968 0 0
M  V30 64 C 0.352361 10.6749 0 0
M  V30 65 C -0.390784 11.3441 0 0
M  V30 66 C -1.34184 11.0351 0 0
M  V30 67 O -1.54975 10.0569 0 0
M  V30 68 C -2.08499 11.7042 0 0
M  V30 69 O -1.87707 12.6823 0 0
M  V30 70 O -0.182873 12.3222 0 0
M  V30 71 O 1.30342 10.984 0 0
M  V30 72 O 0.887594 9.02767 0 0
M  V30 73 O 1.007 5.42409 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 55
M  V30 3 1 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 54
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 53
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 14 19
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 52
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 20
M  V30 28 1 20 21
M  V30 29 1 21 26
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 41
M  V30 33 1 23 24
M  V30 34 1 23 40
M  V30 35 1 24 25
M  V30 36 1 24 29
M  V30 37 1 25 26
M  V30 38 1 25 27
M  V30 39 1 27 28
M  V30 40 1 29 30
M  V30 41 1 30 35
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 39
M  V30 45 1 32 33
M  V30 46 1 32 38
M  V30 47 1 33 34
M  V30 48 1 33 37
M  V30 49 1 34 35
M  V30 50 1 34 36
M  V30 51 1 41 42
M  V30 52 1 42 47
M  V30 53 1 42 43
M  V30 54 1 43 44
M  V30 55 1 43 51
M  V30 56 1 44 45
M  V30 57 1 44 50
M  V30 58 1 45 46
M  V30 59 1 45 49
M  V30 60 1 46 47
M  V30 61 1 46 48
M  V30 62 1 54 55
M  V30 63 1 55 56
M  V30 64 1 55 73
M  V30 65 1 56 57
M  V30 66 1 57 58
M  V30 67 1 58 59
M  V30 68 1 58 60
M  V30 69 1 60 61
M  V30 70 1 61 62
M  V30 71 1 62 67
M  V30 72 1 62 63
M  V30 73 1 63 64
M  V30 74 1 63 72
M  V30 75 1 64 65
M  V30 76 1 64 71
M  V30 77 1 65 66
M  V30 78 1 65 70
M  V30 79 1 66 67
M  V30 80 1 66 68
M  V30 81 1 68 69
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
萆薢	Hypoglaucous Collett Yam Equivalent plant: Dioscor	Dioscorea hypoglauca [Syn. Dioscorea collettii var
碧玉散	Green Jade Powder	Green Jade Powder
绵萆薢	Dioscoreae Septemlo Bae Rhizoma	-
茄子	Garden Eggplant	Solanum melongena
山萆薢	Mountain Yam	Dioscorea tokoro
天茄子	Indian Nightshade	Solanum indicum
纤细薯蓣	Thinnest Ya m U s e d p a r t: rhizome	Dioscorea gracillima
臧红花	Saffron Crocus Stigma	Crocus sativus
樟柳头	Canereed Spiralflag	Costus speciosus

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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