CAS号:22416-58-6-木四糖 - Xylotetraose-科华智慧

1. 主信息

英文名:	Xylotetraose
中文名:	木四糖
CAS编号:	22416-58-6
化学分子式：	C₂₀H₃₄O₁₇
化学分子量：	546.5 g/mol
SMILES：	C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC(CO)C(C(C=O)O)O)O)O)O
来源：	-
结构类型：	糖类
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	720	点击购买	-20℃	现货	-
科华智慧	100mg	≥97%	4800	点击购买	-20℃	现货	-
科华智慧	1g	≥97%	36000	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 71 73 0 1 0 0 0 0 0999 V2000 -0.3964 1.7783 0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 0.4745 0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 -0.0161 -1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 0.2582 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6096 0.8695 -0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 -0.1085 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 2.6113 -1.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 2.6586 -1.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 0.9397 3.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 1.1741 2.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -2.6032 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -2.8698 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5768 -0.6315 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 -1.5268 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9341 1.2553 -1.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 -2.4732 -1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -2.7410 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.7398 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7807 1.5423 -1.4628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5045 2.1464 -0.8772 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5259 0.9226 0.6564 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6940 1.1055 -0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3419 1.3102 1.8889 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6895 0.5889 1.9027 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6061 -0.2237 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 0.7045 0.5543 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6795 -0.2017 -0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3690 1.0447 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 -1.5365 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6228 -1.7520 0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5200 -0.5162 0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7232 0.7400 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 -0.0487 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0470 -1.3715 -0.8375 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2500 1.1482 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1411 -2.6101 -0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3352 -2.7821 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.4574 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.9189 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.9984 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.1199 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 0.3465 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 2.3974 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -0.4648 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -1.0077 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.7429 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.7463 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -0.2337 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 2.0896 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 0.6921 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -1.5904 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3968 -2.0186 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 -0.4349 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 0.7478 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3556 1.6263 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 0.0829 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8328 3.1735 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 1.9128 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -0.0208 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 2.1050 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5854 -1.3072 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -2.5551 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5488 -2.6539 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7093 2.0838 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9816 1.0465 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1305 0.1641 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -3.5186 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5139 -2.3475 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5298 2.0208 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 -2.9688 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -3.3113 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 33 1 0 0 0 0 7 19 1 0 0 0 0 7 57 1 0 0 0 0 8 20 1 0 0 0 0 8 58 1 0 0 0 0 9 23 1 0 0 0 0 9 59 1 0 0 0 0 10 24 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 62 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 31 1 0 0 0 0 13 66 1 0 0 0 0 14 34 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 69 1 0 0 0 0 16 36 1 0 0 0 0 16 71 1 0 0 0 0 17 37 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,3,5-trihydroxypentanal

4.2 InChl

InChI=1S/C20H34O17/c21-1-6(23)11(25)8(2-22)35-19-16(30)13(27)10(4-33-19)37-20-17(31)14(28)9(5-34-20)36-18-15(29)12(26)7(24)3-32-18/h1,6-20,22-31H,2-5H2/t6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16+,17+,18-,19-,20-/m0/s1

4.3 InChlKey

JVZHSOSUTPAVII-MESLASACSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)OC(CO)C(C(C=O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H](CO)[C@@H]([C@H](C=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 37 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 3 0 0
M  V30 2 C -4.33013 3.5 0 0
M  V30 3 C -3.4641 3 0 0
M  V30 4 C -3.4641 2 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 O -5.19615 2 0 0
M  V30 7 O -4.33013 0.5 0 0
M  V30 8 C -3.4641 -4.66294e-15 0 0
M  V30 9 C -2.59808 0.5 0 0
M  V30 10 O -1.73205 -3.77476e-15 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -2.59808 -1.5 0 0
M  V30 13 C -3.4641 -1 0 0
M  V30 14 O -4.33013 -1.5 0 0
M  V30 15 O -2.59808 -2.5 0 0
M  V30 16 O -0.866025 -1.5 0 0
M  V30 17 C 1.22125e-15 -1 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 O 1.73205 -1 0 0
M  V30 20 C 1.73205 1.88738e-15 0 0
M  V30 21 C 0.866025 0.5 0 0
M  V30 22 C 0 -0 0 0
M  V30 23 O -0.866025 0.5 0 0
M  V30 24 O 0.866025 1.5 0 0
M  V30 25 O 2.59808 0.5 0 0
M  V30 26 C 2.59808 1.5 0 0
M  V30 27 C 1.73205 2 0 0
M  V30 28 O 1.73205 3 0 0
M  V30 29 C 3.4641 2 0 0
M  V30 30 C 3.4641 3 0 0
M  V30 31 C 2.59808 3.5 0 0
M  V30 32 O 2.59808 4.5 0 0
M  V30 33 O 4.33013 3.5 0 0
M  V30 34 O 4.33013 1.5 0 0
M  V30 35 O -2.59808 1.5 0 0
M  V30 36 O -2.59808 3.5 0 0
M  V30 37 O -4.33013 4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 4
M  V30 6 1 3 36
M  V30 7 1 4 5
M  V30 8 1 4 35
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 16
M  V30 18 1 12 13
M  V30 19 1 12 15
M  V30 20 1 13 14
M  V30 21 1 16 17
M  V30 22 1 17 22
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 25
M  V30 28 1 21 22
M  V30 29 1 21 24
M  V30 30 1 22 23
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 26 29
M  V30 34 1 27 28
M  V30 35 1 29 30
M  V30 36 1 29 34
M  V30 37 1 30 31
M  V30 38 1 30 33
M  V30 39 2 31 32
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