CAS号:54522-52-0-甲基原薯蓣皂苷 - Methylprotodioscin-科华智慧

1. 主信息

英文名:	Methylprotodioscin
中文名:	甲基原薯蓣皂苷
CAS编号:	54522-52-0
化学分子式：	C₅₂H₈₆O₂₂
化学分子量：	1063.2 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)OC
来源：	穿龙薯蓣野茄
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	methyl protodioscin methylprotodioscin MPD cpd

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%	576	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-methoxy-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/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,52-/m1/s1

4.3 InChlKey

HSSJYSJXBOCKQM-GVTGEURHSA-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)OC

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)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 82 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.792259 3.55459 0 0
M  V30 2 C 0.207741 3.55459 0 0
M  V30 3 C 0.795526 2.74557 0 0
M  V30 4 C 1.74658 3.05459 0 0
M  V30 5 C 2.33437 2.24557 0 0
M  V30 6 C 1.74658 1.43655 0 0
M  V30 7 C 0.795526 1.74557 0 0
M  V30 8 C 0.0523813 1.07644 0 0
M  V30 9 C 0.260293 0.0982936 0 0
M  V30 10 C 1.21135 -0.210723 0 0
M  V30 11 C 1.95449 0.458407 0 0
M  V30 12 C 2.90555 0.14939 0 0
M  V30 13 C 3.11346 -0.828757 0 0
M  V30 14 C 2.37032 -1.49789 0 0
M  V30 15 C 1.41926 -1.18887 0 0
M  V30 16 C 0.676116 -1.858 0 0
M  V30 17 C 0.884028 -2.83615 0 0
M  V30 18 C 1.83508 -3.14517 0 0
M  V30 19 C 2.57823 -2.47604 0 0
M  V30 20 O 2.043 -4.12331 0 0
M  V30 21 C 1.29985 -4.79244 0 0
M  V30 22 C 0.348795 -4.48343 0 0
M  V30 23 C -0.39435 -5.15256 0 0
M  V30 24 C -0.186438 -6.13071 0 0
M  V30 25 C 0.764618 -6.43972 0 0
M  V30 26 O 1.50776 -5.77059 0 0
M  V30 27 C 0.97253 -7.41787 0 0
M  V30 28 O 0.229385 -8.087 0 0
M  V30 29 O -0.929583 -6.79984 0 0
M  V30 30 C -0.721671 -7.77798 0 0
M  V30 31 C -1.46482 -8.44711 0 0
M  V30 32 C -1.2569 -9.42526 0 0
M  V30 33 C -0.305848 -9.73428 0 0
M  V30 34 C 0.437297 -9.06515 0 0
M  V30 35 O 0.229385 -8.087 0 0
M  V30 36 C 1.38835 -9.37417 0 0
M  V30 37 O -0.0979363 -10.7124 0 0
M  V30 38 O -2.00005 -10.0944 0 0
M  V30 39 O -2.41587 -8.1381 0 0
M  V30 40 O -1.34541 -4.84354 0 0
M  V30 41 O 0.140883 -3.50528 0 0
M  V30 42 C -0.810173 -3.19626 0 0
M  V30 43 C -1.01809 -2.21812 0 0
M  V30 44 C -1.96914 -1.9091 0 0
M  V30 45 C -2.71229 -2.57823 0 0
M  V30 46 C -2.50437 -3.55638 0 0
M  V30 47 O -1.55332 -3.86539 0 0
M  V30 48 C -3.24752 -4.22551 0 0
M  V30 49 O -3.66334 -2.26921 0 0
M  V30 50 O -2.17705 -0.930951 0 0
M  V30 51 O -0.27494 -1.54898 0 0
M  V30 52 C 0.468205 -0.879854 0 0
M  V30 53 C -0.198996 1.64104 0 0
M  V30 54 O 1.74658 4.05459 0 0
M  V30 55 C 0.795526 4.36361 0 0
M  V30 56 C 0.0523813 5.03274 0 0
M  V30 57 C 0.260293 6.01088 0 0
M  V30 58 C -0.482852 6.68001 0 0
M  V30 59 C -1.43391 6.371 0 0
M  V30 60 C -0.27494 7.65816 0 0
M  V30 61 O -1.01809 8.32729 0 0
M  V30 62 C -0.810173 9.30544 0 0
M  V30 63 C 0.140883 9.61446 0 0
M  V30 64 C 0.348795 10.5926 0 0
M  V30 65 C -0.39435 11.2617 0 0
M  V30 66 C -1.34541 10.9527 0 0
M  V30 67 O -1.55332 9.97457 0 0
M  V30 68 C -2.08855 11.6218 0 0
M  V30 69 O -1.88064 12.6 0 0
M  V30 70 O -0.186438 12.2399 0 0
M  V30 71 O 1.29985 10.9016 0 0
M  V30 72 O 0.884028 8.94533 0 0
M  V30 73 O 1.00344 5.34175 0 0
M  V30 74 C 0.260293 6.01088 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 82 1 73 74
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