CAS号:17406-45-0-番茄苷 - Tomatine-科华智慧

1. 主信息

英文名:	Tomatine
中文名:	番茄苷
CAS编号:	17406-45-0
化学分子式：	C₅₀H₈₃NO₂₁
化学分子量：	1034.2 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1
来源：	番茄
结构类型：	其他生物碱类
其它名称或标识：	Tomatine

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	10mg	HPLC≥95%	960	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,4S,5S,6R)-2-[(2S,3R,4S,5R,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-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,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+,46-,47-,48-,49-,50-/m0/s1

4.3 InChlKey

REJLGAUYTKNVJM-SGXCCWNXSA-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)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 72 81 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.781 0.0312054 0 0
M  V30 2 C -9.80283 -0.176706 0 0
M  V30 3 C -9.49381 -1.12776 0 0
M  V30 4 C -8.51566 -1.33567 0 0
M  V30 5 C -7.84653 -0.59253 0 0
M  V30 6 C -7.43979 -1.50608 0 0
M  V30 7 C -6.44527 -1.40155 0 0
M  V30 8 C -6.23736 -0.423399 0 0
M  V30 9 O -7.10339 0.076601 0 0
M  V30 10 C -5.24284 -0.318871 0 0
M  V30 11 C -4.8361 -1.23242 0 0
M  V30 12 C -5.57925 -1.90155 0 0
M  V30 13 C -5.37133 -2.87969 0 0
M  V30 14 C -4.42028 -3.18871 0 0
M  V30 15 C -3.67713 -2.51958 0 0
M  V30 16 C -3.88505 -1.54143 0 0
M  V30 17 C -3.1419 -0.872302 0 0
M  V30 18 C -2.19084 -1.18132 0 0
M  V30 19 C -1.98293 -2.15947 0 0
M  V30 20 C -2.72608 -2.8286 0 0
M  V30 21 C -2.51817 -3.80675 0 0
M  V30 22 C -1.56711 -4.11576 0 0
M  V30 23 C -0.823964 -3.44663 0 0
M  V30 24 C -1.03188 -2.46848 0 0
M  V30 25 O 0.127093 -3.75565 0 0
M  V30 26 C 0.870237 -3.08652 0 0
M  V30 27 C 1.82129 -3.39553 0 0
M  V30 28 C 2.56444 -2.7264 0 0
M  V30 29 C 2.35653 -1.74826 0 0
M  V30 30 C 1.40547 -1.43924 0 0
M  V30 31 O 0.662326 -2.10837 0 0
M  V30 32 C 1.19756 -0.461092 0 0
M  V30 33 O 1.9407 0.208038 0 0
M  V30 34 O 3.09967 -1.07913 0 0
M  V30 35 C 2.89176 -0.100979 0 0
M  V30 36 C 3.63491 0.568152 0 0
M  V30 37 C 3.42699 1.5463 0 0
M  V30 38 C 2.47594 1.85532 0 0
M  V30 39 C 1.73279 1.18619 0 0
M  V30 40 O 1.9407 0.208038 0 0
M  V30 41 C 0.781735 1.4952 0 0
M  V30 42 O 0.573824 2.47335 0 0
M  V30 43 O 2.26803 2.83346 0 0
M  V30 44 O 4.17014 2.21543 0 0
M  V30 45 C 3.96223 3.19358 0 0
M  V30 46 C 4.70537 3.86271 0 0
M  V30 47 C 4.49746 4.84086 0 0
M  V30 48 C 3.5464 5.14987 0 0
M  V30 49 C 2.80326 4.48074 0 0
M  V30 50 O 3.01117 3.50259 0 0
M  V30 51 O 3.33849 6.12802 0 0
M  V30 52 O 5.2406 5.50999 0 0
M  V30 53 O 5.65643 3.55369 0 0
M  V30 54 O 4.58596 0.259135 0 0
M  V30 55 C 5.32911 0.928266 0 0
M  V30 56 C 6.28016 0.619249 0 0
M  V30 57 C 7.02331 1.28838 0 0
M  V30 58 C 6.8154 2.26653 0 0
M  V30 59 C 5.86434 2.57554 0 0
M  V30 60 O 5.12119 1.90641 0 0
M  V30 61 C 5.65643 3.55369 0 0
M  V30 62 O 6.39957 4.22282 0 0
M  V30 63 O 7.55854 2.93566 0 0
M  V30 64 O 7.97436 0.979362 0 0
M  V30 65 O 6.48807 -0.358899 0 0
M  V30 66 O 3.5155 -3.03542 0 0
M  V30 67 O 2.02921 -4.37368 0 0
M  V30 68 C -3.46922 -3.49773 0 0
M  V30 69 C -5.98598 -2.81509 0 0
M  V30 70 C -7.93979 -2.3721 0 0
M  V30 71 N -8.15555 0.358527 0 0
M  V30 72 C -9.1337 0.566439 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 72
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 71
M  V30 9 1 6 7
M  V30 10 1 6 70
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 69
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 68
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 67
M  V30 40 1 28 29
M  V30 41 1 28 66
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 54
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 44 45
M  V30 60 1 45 50
M  V30 61 1 45 46
M  V30 62 1 46 47
M  V30 63 1 46 53
M  V30 64 1 47 48
M  V30 65 1 47 52
M  V30 66 1 48 49
M  V30 67 1 48 51
M  V30 68 1 49 50
M  V30 69 1 54 55
M  V30 70 1 55 60
M  V30 71 1 55 56
M  V30 72 1 56 57
M  V30 73 1 56 65
M  V30 74 1 57 58
M  V30 75 1 57 64
M  V30 76 1 58 59
M  V30 77 1 58 63
M  V30 78 1 59 60
M  V30 79 1 59 61
M  V30 80 1 61 62
M  V30 81 1 71 72
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