CAS号:241125-75-7-西伯利亚远志糖A6 - Sibiricose A6-科华智慧

1. 主信息

英文名:	Sibiricose A6
中文名:	西伯利亚远志糖A6
CAS编号:	241125-75-7
化学分子式：	C₂₃H₃₂O₁₅
化学分子量：	548.5 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O
来源：	远志
结构类型：	简单苯丙素类
其它名称或标识：	3'-sinapoyl sucrose 3'-sinapoylsucrose sibiricose A6

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≥95%	1280	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

-1 -2 -3 70 72 0 1 0 0 0 0 0999 V2000 3.8196 -0.8194 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 0.2559 0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 1.7648 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -1.8603 0.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -3.8974 0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 2.2888 2.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 4.3989 1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -1.1648 2.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 3.6201 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 -1.1597 -3.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 1.1958 -3.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3668 -1.5629 2.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0008 -0.6050 1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 0.3978 -2.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2366 0.1893 -1.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.9096 0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4427 -2.1609 0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1235 -3.0877 -0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8578 -2.1404 -1.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2456 1.4418 0.4885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9861 2.6388 1.4047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5504 3.1446 1.2791 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5205 -0.9980 1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 3.3563 -0.1905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5341 2.1239 -1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2234 -2.0661 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 2.3703 -2.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.5793 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -1.2972 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -0.9938 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.6841 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -0.2848 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6408 -0.7905 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -0.4973 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 0.0083 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 -0.0979 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 -1.0194 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 0.4808 -3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -2.6212 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -3.7556 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -2.4037 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 1.3178 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 3.4568 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 2.4622 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 -0.1236 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1644 -1.8479 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 4.2420 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 1.2654 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -1.6920 -2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -3.0465 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 -4.4492 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 2.6119 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 3.1821 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 1.9668 2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 5.0232 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 -1.2389 3.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 2.8248 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -1.1257 -4.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 1.3747 -4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 -1.3668 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -0.9645 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7127 -0.1823 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 -1.1071 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9044 0.0607 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7800 -1.0500 3.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 -0.2946 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3861 -2.0337 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 0.7970 -4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -0.4963 -3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 1.2479 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 51 1 0 0 0 0 6 21 1 0 0 0 0 6 54 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 23 1 0 0 0 0 8 56 1 0 0 0 0 9 24 1 0 0 0 0 9 57 1 0 0 0 0 10 26 1 0 0 0 0 10 58 1 0 0 0 0 11 27 1 0 0 0 0 11 59 1 0 0 0 0 12 28 2 0 0 0 0 13 34 1 0 0 0 0 13 37 1 0 0 0 0 14 35 1 0 0 0 0 14 38 1 0 0 0 0 15 36 1 0 0 0 0 15 64 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1

4.3 InChlKey

WTCVROXOIQEIRC-IBVGEFGBSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.03116 2.56225 0 0
M  V30 2 O -5.00931 2.35434 0 0
M  V30 3 C -5.31832 1.40328 0 0
M  V30 4 C -4.64919 0.660139 0 0
M  V30 5 C -4.95821 -0.290917 0 0
M  V30 6 C -5.93636 -0.498829 0 0
M  V30 7 C -6.60549 0.244316 0 0
M  V30 8 C -6.29647 1.19537 0 0
M  V30 9 O -6.9656 1.93852 0 0
M  V30 10 O -7.58363 0.0364041 0 0
M  V30 11 C -8.25277 0.779549 0 0
M  V30 12 C -4.28908 -1.03406 0 0
M  V30 13 C -3.31093 -0.826151 0 0
M  V30 14 C -2.6418 -1.5693 0 0
M  V30 15 O -2.95082 -2.52035 0 0
M  V30 16 O -1.66365 -1.36138 0 0
M  V30 17 C -0.994522 -2.10453 0 0
M  V30 18 C -1.20243 -3.08268 0 0
M  V30 19 C -0.336408 -3.58268 0 0
M  V30 20 O 0.406737 -2.91355 0 0
M  V30 21 C -1.44329e-15 -2 0 0
M  V30 22 C -4.44089e-16 -1 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 C 0.866025 -0.5 0 0
M  V30 26 C 1.73205 -2.9976e-15 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 C 1.77636e-15 1 0 0
M  V30 30 O 0 -0 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -0.866025 2.5 0 0
M  V30 33 O 0.866025 2.5 0 0
M  V30 34 O 2.59808 1.5 0 0
M  V30 35 O 2.59808 -0.5 0 0
M  V30 36 C -0.23188 -4.5772 0 0
M  V30 37 O 0.681666 -4.98393 0 0
M  V30 38 O -2.11598 -3.48941 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 2 12 13
M  V30 14 1 13 14
M  V30 15 2 14 15
M  V30 16 1 14 16
M  V30 17 1 16 17
M  V30 18 1 17 21
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 18 38
M  V30 22 1 19 20
M  V30 23 1 19 36
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 24
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 1 25 30
M  V30 30 1 25 26
M  V30 31 1 26 27
M  V30 32 1 26 35
M  V30 33 1 27 28
M  V30 34 1 27 34
M  V30 35 1 28 29
M  V30 36 1 28 33
M  V30 37 1 29 30
M  V30 38 1 29 31
M  V30 39 1 31 32
M  V30 40 1 36 37
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