CAS号:17406-46-1-Beta-番茄碱苷 - beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)--科华智慧

1. 主信息

英文名:	beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-
中文名:	Beta-番茄碱苷
CAS编号:	17406-46-1
化学分子式：	C₄₅H₇₅NO₁₇
化学分子量：	902.1 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)NC1
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%	2400	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,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-/m0/s1

4.3 InChlKey

DMUPZSDWJVULSC-MMQVRIEESA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)NC1

4.5 lsomeric SMILES

C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)NC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 71 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.1975 0.669651 0 0
M  V30 2 C -9.21931 0.461739 0 0
M  V30 3 C -8.91029 -0.489317 0 0
M  V30 4 C -7.93215 -0.697229 0 0
M  V30 5 C -7.26302 0.0459156 0 0
M  V30 6 C -6.85628 -0.86763 0 0
M  V30 7 C -5.86176 -0.763101 0 0
M  V30 8 C -5.65385 0.215046 0 0
M  V30 9 O -6.51987 0.715046 0 0
M  V30 10 C -4.65932 0.319575 0 0
M  V30 11 C -4.25259 -0.593971 0 0
M  V30 12 C -4.99573 -1.2631 0 0
M  V30 13 C -4.78782 -2.24125 0 0
M  V30 14 C -3.83676 -2.55027 0 0
M  V30 15 C -3.09362 -1.88114 0 0
M  V30 16 C -3.30153 -0.902988 0 0
M  V30 17 C -2.55839 -0.233857 0 0
M  V30 18 C -1.60733 -0.542874 0 0
M  V30 19 C -1.39942 -1.52102 0 0
M  V30 20 C -2.14256 -2.19015 0 0
M  V30 21 C -1.93465 -3.1683 0 0
M  V30 22 C -0.983594 -3.47732 0 0
M  V30 23 C -0.240449 -2.80819 0 0
M  V30 24 C -0.448361 -1.83004 0 0
M  V30 25 O 0.710607 -3.1172 0 0
M  V30 26 C 1.45375 -2.44807 0 0
M  V30 27 C 2.40481 -2.75709 0 0
M  V30 28 C 3.14795 -2.08796 0 0
M  V30 29 C 2.94004 -1.10981 0 0
M  V30 30 C 1.98899 -0.800795 0 0
M  V30 31 O 1.24584 -1.46993 0 0
M  V30 32 C 1.78107 0.177353 0 0
M  V30 33 O 2.52422 0.846484 0 0
M  V30 34 O 3.68319 -0.440681 0 0
M  V30 35 C 3.47527 0.537467 0 0
M  V30 36 C 4.21842 1.2066 0 0
M  V30 37 C 4.01051 2.18474 0 0
M  V30 38 C 3.05945 2.49376 0 0
M  V30 39 C 2.31631 1.82463 0 0
M  V30 40 O 2.52422 0.846484 0 0
M  V30 41 C 1.36525 2.13365 0 0
M  V30 42 O 1.15734 3.1118 0 0
M  V30 43 O 2.85154 3.47191 0 0
M  V30 44 O 4.75365 2.85388 0 0
M  V30 45 O 5.16948 0.89758 0 0
M  V30 46 C 5.91262 1.56671 0 0
M  V30 47 C 6.86368 1.25769 0 0
M  V30 48 C 7.60682 1.92682 0 0
M  V30 49 C 7.39891 2.90497 0 0
M  V30 50 C 6.44785 3.21399 0 0
M  V30 51 O 5.70471 2.54486 0 0
M  V30 52 C 6.23994 4.19214 0 0
M  V30 53 O 6.98309 4.86127 0 0
M  V30 54 O 8.14206 3.5741 0 0
M  V30 55 O 8.55788 1.61781 0 0
M  V30 56 O 7.07159 0.279546 0 0
M  V30 57 O 4.09901 -2.39698 0 0
M  V30 58 O 2.61272 -3.73524 0 0
M  V30 59 C -2.88571 -2.85928 0 0
M  V30 60 C -5.40247 -2.17665 0 0
M  V30 61 C -7.35628 -1.73366 0 0
M  V30 62 N -7.57203 0.996972 0 0
M  V30 63 C -8.55018 1.20488 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 63
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 62
M  V30 9 1 6 7
M  V30 10 1 6 61
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 60
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 59
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 58
M  V30 40 1 28 29
M  V30 41 1 28 57
M  V30 42 1 29 30
M  V30 43 1 29 34
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 32 33
M  V30 47 1 34 35
M  V30 48 1 35 40
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 45
M  V30 52 1 37 38
M  V30 53 1 37 44
M  V30 54 1 38 39
M  V30 55 1 38 43
M  V30 56 1 39 40
M  V30 57 1 39 41
M  V30 58 1 41 42
M  V30 59 1 45 46
M  V30 60 1 46 51
M  V30 61 1 46 47
M  V30 62 1 47 48
M  V30 63 1 47 56
M  V30 64 1 48 49
M  V30 65 1 48 55
M  V30 66 1 49 50
M  V30 67 1 49 54
M  V30 68 1 50 51
M  V30 69 1 50 52
M  V30 70 1 52 53
M  V30 71 1 62 63
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