CAS号:470-69-9-蔗果三糖 - 1-Kestose-科华智慧

1. 主信息

英文名:	1-Kestose
中文名:	蔗果三糖
CAS编号:	470-69-9
化学分子式：	C₁₈H₃₂O₁₆
化学分子量：	504.4 g/mol
SMILES：	C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O
来源：	巴戟天雪莲果
结构类型：	糖类
其它名称或标识：	1-kestose 1-kestotriose

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%	800	点击购买	2-8℃，氮气保存	现货	-
科华智慧	100mg	≥98%	480	点击购买	2-8℃，氮气保存	现货	-
科华智慧	250mg	≥98%	784	点击购买	2-8℃，氮气保存	现货	-
科华智慧	1g	≥98%	2800	点击购买	2-8℃，氮气保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 66 68 0 1 0 0 0 0 0999 V2000 1.0942 1.8472 -0.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.6515 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -0.2614 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 -0.6276 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -0.0623 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 2.1911 1.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 4.8177 0.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -1.9662 2.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -1.0288 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -0.0696 2.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -3.3535 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -1.0266 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -3.2904 -1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 3.2540 -1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 1.4276 -2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -2.9450 -2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.2678 0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5654 2.4557 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5215 3.5069 0.6599 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4822 -1.2404 -0.2286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2804 3.2415 -0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6938 0.2353 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 -1.7400 0.8519 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4404 -0.6088 0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7033 -0.4671 0.5751 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5826 -0.2664 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4868 -1.0739 1.7408 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3663 -2.2360 1.2735 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1820 -1.8699 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3682 -1.1193 -1.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6712 -2.3571 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 3.5400 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 1.2061 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.0322 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 2.7850 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 3.3737 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 3.8121 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 0.7368 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -0.5134 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -2.6597 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 0.2264 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -1.2541 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 -0.8714 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -1.4140 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -2.5179 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -2.7705 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -0.6168 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -2.8603 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -2.0272 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9434 4.5915 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2448 2.9150 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 3.0286 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 1.8291 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 1.5279 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 5.4383 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -1.4499 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 -2.6033 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -2.6521 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 -0.2847 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 0.6697 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -4.0896 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 -0.8612 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 -3.9103 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 2.3169 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 0.9027 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -2.4301 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 52 1 0 0 0 0 7 19 1 0 0 0 0 7 55 1 0 0 0 0 8 23 1 0 0 0 0 8 58 1 0 0 0 0 9 24 1 0 0 0 0 9 59 1 0 0 0 0 10 27 1 0 0 0 0 10 60 1 0 0 0 0 11 28 1 0 0 0 0 11 61 1 0 0 0 0 12 29 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 33 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 34 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

4.3 InChlKey

VAWYEUIPHLMNNF-OESPXIITSA-N

4.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O

4.5 lsomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.12864 -0.216831 0 0
M  V30 2 C 5.28602 -0.703317 0 0
M  V30 3 C 5.28602 -1.67629 0 0
M  V30 4 C 4.4434 -2.16278 0 0
M  V30 5 C 3.60078 -1.67629 0 0
M  V30 6 C 3.60078 -0.703317 0 0
M  V30 7 O 4.4434 -0.216831 0 0
M  V30 8 O 1.91555 0.269656 0 0
M  V30 9 C 1.91555 1.24263 0 0
M  V30 10 C 2.88319 1.34433 0 0
M  V30 11 C 3.08548 2.29604 0 0
M  V30 12 C 2.24286 2.78253 0 0
M  V30 13 O 1.5198 2.13148 0 0
M  V30 14 C 2.14116 3.75017 0 0
M  V30 15 O 1.2523 4.14592 0 0
M  V30 16 O 3.97434 2.69179 0 0
M  V30 17 O 3.53424 0.621272 0 0
M  V30 18 C 1.07293 0.756142 0 0
M  V30 19 O 0.230308 1.24263 0 0
M  V30 20 C -0.612312 0.756142 0 0
M  V30 21 C -1.52066 0.40746 0 0
M  V30 22 C -1.46974 -0.56418 0 0
M  V30 23 C -0.529919 -0.816004 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C -0.181237 -1.72435 0 0
M  V30 26 O 0.779757 -1.87656 0 0
M  V30 27 O -2.22588 -1.17649 0 0
M  V30 28 O -2.33666 0.937379 0 0
M  V30 29 C -1.25671 1.48513 0 0
M  V30 30 O -0.94758 2.40769 0 0
M  V30 31 O 2.75817 -2.16278 0 0
M  V30 32 O 4.4434 -3.13575 0 0
M  V30 33 O 6.12864 -2.16278 0 0
M  V30 34 O 6.97126 -0.703317 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 34
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 33
M  V30 7 1 4 5
M  V30 8 1 4 32
M  V30 9 1 5 6
M  V30 10 1 5 31
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 1 9 13
M  V30 15 1 9 10
M  V30 16 1 9 18
M  V30 17 1 10 11
M  V30 18 1 10 17
M  V30 19 1 11 12
M  V30 20 1 11 16
M  V30 21 1 12 13
M  V30 22 1 12 14
M  V30 23 1 14 15
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 24
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 29 30
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
茖葱	Longroot Onion	Allium victorialis
阔叶缬草	Broadleaf Common Valeriana	Valeriana officinalis var. latifolia

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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