CAS号:637349-03-2-伪原纤细薯蓣皂苷 - Pseudoprotogracillin-科华智慧

1. 主信息

英文名:	Pseudoprotogracillin
中文名:	伪原纤细薯蓣皂苷
CAS编号:	637349-03-2
化学分子式：	C₅₁H₈₂O₂₂
化学分子量：	1047.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1920	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,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,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

JNZLXJWNXMGDGS-CRPAHPMISA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)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 -6.66692 -5.11718 0 0
M  V30 2 C -5.6724 -5.22171 0 0
M  V30 3 C -5.26566 -6.13525 0 0
M  V30 4 C -4.27114 -6.23978 0 0
M  V30 5 C -3.68336 -5.43076 0 0
M  V30 6 C -4.09009 -4.51722 0 0
M  V30 7 O -5.08461 -4.41269 0 0
M  V30 8 O -3.50231 -3.7082 0 0
M  V30 9 C -2.50778 -3.81273 0 0
M  V30 10 C -2.10105 -4.72628 0 0
M  V30 11 C -1.10653 -4.8308 0 0
M  V30 12 C -0.518741 -4.02179 0 0
M  V30 13 O -0.925478 -3.10824 0 0
M  V30 14 C -1.92 -3.00371 0 0
M  V30 15 O -2.32674 -2.09017 0 0
M  V30 16 C -1.73895 -1.28115 0 0
M  V30 17 C -2.14569 -0.367606 0 0
M  V30 18 C -1.5579 0.441411 0 0
M  V30 19 C -0.56338 0.336883 0 0
M  V30 20 C 0.0244048 1.1459 0 0
M  V30 21 C -0.382332 2.05945 0 0
M  V30 22 C 0.205453 2.86846 0 0
M  V30 23 C 1.19998 2.76393 0 0
M  V30 24 C 1.60671 1.85039 0 0
M  V30 25 C 1.01893 1.04137 0 0
M  V30 26 C 1.42566 0.127826 0 0
M  V30 27 C 0.837878 -0.681191 0 0
M  V30 28 C -0.156644 -0.576663 0 0
M  V30 29 C -0.744429 -1.38568 0 0
M  V30 30 C 2.60123 1.95492 0 0
M  V30 31 C 2.80915 2.93306 0 0
M  V30 32 C 1.94312 3.43306 0 0
M  V30 33 C 2.15103 4.41121 0 0
M  V30 34 C 3.14555 4.51574 0 0
M  V30 35 O 3.55229 3.60219 0 0
M  V30 36 C 3.64555 5.38177 0 0
M  V30 37 C 3.14555 6.24779 0 0
M  V30 38 C 3.64555 7.11382 0 0
M  V30 39 C 3.14555 7.97984 0 0
M  V30 40 C 4.64555 7.11382 0 0
M  V30 41 O 5.14555 7.97984 0 0
M  V30 42 C 4.64555 8.84587 0 0
M  V30 43 C 5.14555 9.71189 0 0
M  V30 44 C 4.64555 10.5779 0 0
M  V30 45 C 3.64555 10.5779 0 0
M  V30 46 C 3.14555 9.71189 0 0
M  V30 47 O 3.64555 8.84587 0 0
M  V30 48 C 2.14555 9.71189 0 0
M  V30 49 O 1.64555 10.5779 0 0
M  V30 50 O 3.14555 11.4439 0 0
M  V30 51 O 5.14555 11.4439 0 0
M  V30 52 O 6.14555 9.71189 0 0
M  V30 53 C 1.4819 5.15436 0 0
M  V30 54 C 0.456831 3.43306 0 0
M  V30 55 C -0.970117 1.25043 0 0
M  V30 56 C 0.475781 -4.12632 0 0
M  V30 57 O 0.882518 -5.03986 0 0
M  V30 58 O -0.69979 -5.74435 0 0
M  V30 59 O -2.68883 -5.53529 0 0
M  V30 60 C -2.2821 -6.44884 0 0
M  V30 61 C -2.86988 -7.25786 0 0
M  V30 62 C -2.46315 -8.1714 0 0
M  V30 63 C -1.46862 -8.27593 0 0
M  V30 64 C -0.880838 -7.46691 0 0
M  V30 65 O -1.28757 -6.55337 0 0
M  V30 66 C 0.113684 -7.57144 0 0
M  V30 67 O 0.52042 -8.48499 0 0
M  V30 68 O -1.06189 -9.18948 0 0
M  V30 69 O -3.05093 -8.98042 0 0
M  V30 70 O -3.8644 -7.15333 0 0
M  V30 71 O -2.68883 -5.53529 0 0
M  V30 72 O -3.8644 -7.15333 0 0
M  V30 73 O -5.85345 -6.94427 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 73
M  V30 6 1 4 5
M  V30 7 1 4 72
M  V30 8 1 5 6
M  V30 9 1 5 71
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 59
M  V30 17 1 11 12
M  V30 18 1 11 58
M  V30 19 1 12 13
M  V30 20 1 12 56
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 29
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 19 28
M  V30 29 1 19 20
M  V30 30 1 19 55
M  V30 31 1 20 25
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 22 23
M  V30 35 1 23 32
M  V30 36 1 23 24
M  V30 37 1 23 54
M  V30 38 1 24 25
M  V30 39 1 24 30
M  V30 40 1 25 26
M  V30 41 1 26 27
M  V30 42 2 27 28
M  V30 43 1 28 29
M  V30 44 1 30 31
M  V30 45 1 31 35
M  V30 46 1 31 32
M  V30 47 1 32 33
M  V30 48 2 33 34
M  V30 49 1 33 53
M  V30 50 1 34 35
M  V30 51 1 34 36
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 40
M  V30 56 1 40 41
M  V30 57 1 41 42
M  V30 58 1 42 47
M  V30 59 1 42 43
M  V30 60 1 43 44
M  V30 61 1 43 52
M  V30 62 1 44 45
M  V30 63 1 44 51
M  V30 64 1 45 46
M  V30 65 1 45 50
M  V30 66 1 46 47
M  V30 67 1 46 48
M  V30 68 1 48 49
M  V30 69 1 56 57
M  V30 70 1 59 60
M  V30 71 1 60 65
M  V30 72 1 60 61
M  V30 73 1 61 62
M  V30 74 1 61 70
M  V30 75 1 62 63
M  V30 76 1 62 69
M  V30 77 1 63 64
M  V30 78 1 63 68
M  V30 79 1 64 65
M  V30 80 1 64 66
M  V30 81 1 66 67
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