CAS号:107912-97-0-西伯利亚远志糖A5 - Sibiricose A5-科华智慧

1. 主信息

英文名:	Sibiricose A5
中文名:	西伯利亚远志糖A5
CAS编号:	107912-97-0
化学分子式：	C₂₂H₃₀O₁₄
化学分子量：	518.5 g/mol
SMILES：	COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O
来源：	远志
结构类型：	简单苯丙素类
其它名称或标识：	3'-feruloyl sucrose 3'-feruloylsucrose sibiricose A5

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%	1120	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 66 68 0 1 0 0 0 0 0999 V2000 2.8572 1.8598 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -0.0463 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.3839 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 1.5060 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 3.3551 1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -2.3918 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -3.3559 -1.7508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 2.8524 -2.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 -2.8275 1.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 2.1573 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1117 -1.3673 -1.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 3.3389 -0.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -2.9734 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 -2.0283 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 1.3327 -0.6482 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6533 2.1389 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6322 2.2567 1.0797 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1090 2.4871 1.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8458 -0.8382 -0.5687 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4999 -2.2963 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7334 -3.1952 -0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4935 1.4839 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 -2.6110 0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1321 -1.1025 0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5402 1.9039 2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 -0.7684 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 2.1363 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 1.1076 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 1.4833 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 0.5576 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -0.7805 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 1.0436 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0131 -1.6567 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5291 0.1674 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -1.1828 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7727 -3.3626 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 3.1408 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 1.3448 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 3.5542 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -0.8239 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -2.6365 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -4.1846 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 1.1187 -2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 0.9881 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8456 -3.1624 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 -0.7233 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.8190 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 2.3578 3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 3.4239 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 0.3151 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -1.1293 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -1.7798 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 -3.9464 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 2.9278 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5172 -2.5317 2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 1.7470 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 -0.9873 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 0.0778 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 2.5371 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -1.1823 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6329 2.0924 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5385 0.5428 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0441 -2.9291 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6222 -4.4446 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 -2.8712 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 -3.1200 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 20 1 0 0 0 0 6 52 1 0 0 0 0 7 21 1 0 0 0 0 7 53 1 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 10 25 1 0 0 0 0 10 56 1 0 0 0 0 11 26 1 0 0 0 0 11 57 1 0 0 0 0 12 27 2 0 0 0 0 13 33 1 0 0 0 0 13 36 1 0 0 0 0 14 35 1 0 0 0 0 14 63 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 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-methoxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1

4.3 InChlKey

ZPEADZHVGOCGKH-YQTDNFGYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)/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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.59993 2.90101 0 0
M  V30 2 O 7.62178 3.10892 0 0
M  V30 3 C 6.95265 2.36577 0 0
M  V30 4 C 7.26167 1.41472 0 0
M  V30 5 C 6.59254 0.671572 0 0
M  V30 6 C 5.61439 0.879483 0 0
M  V30 7 C 5.30538 1.83054 0 0
M  V30 8 C 5.97451 2.57368 0 0
M  V30 9 C 4.32723 2.03845 0 0
M  V30 10 C 3.6581 1.29531 0 0
M  V30 11 C 2.67995 1.50322 0 0
M  V30 12 O 2.37093 2.45427 0 0
M  V30 13 O 2.01082 0.760074 0 0
M  V30 14 C 2.31984 -0.190983 0 0
M  V30 15 C 3.27089 -0.5 0 0
M  V30 16 C 3.27089 -1.5 0 0
M  V30 17 O 2.31984 -1.80902 0 0
M  V30 18 C 1.73205 -1 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 O 0.866025 0.5 0 0
M  V30 21 O 0.866025 -1.5 0 0
M  V30 22 C -1.38778e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 8.32667e-17 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 O 0 -0 0 0
M  V30 28 C -0.866025 1.5 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O -0.866025 -2.5 0 0
M  V30 33 C 4.07991 -2.08779 0 0
M  V30 34 O 3.97538 -3.08231 0 0
M  V30 35 O 4.07991 0.0877853 0 0
M  V30 36 O 8.23982 1.2068 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 1 4 36
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 1 14 18
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 15 35
M  V30 20 1 16 17
M  V30 21 1 16 33
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 18 21
M  V30 25 1 19 20
M  V30 26 1 21 22
M  V30 27 1 22 27
M  V30 28 1 22 23
M  V30 29 1 23 24
M  V30 30 1 23 32
M  V30 31 1 24 25
M  V30 32 1 24 31
M  V30 33 1 25 26
M  V30 34 1 25 30
M  V30 35 1 26 27
M  V30 36 1 26 28
M  V30 37 1 28 29
M  V30 38 1 33 34
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
西伯利亚远志	Siberian Milkwort	Polygala sibirica
远志	Thinleaf Milkwort Equivalent plant: Polygala sibir	Polygala tenuifolia

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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