CAS号:1435488-35-9-4-（葡萄糖氧基）-肉桂酸葡萄糖氧基苄酯

1. 主信息

英文名:	Shancigusin I
中文名:	4-（葡萄糖氧基）-肉桂酸葡萄糖氧基苄酯
CAS编号:	1435488-35-9
化学分子式：	C₂₈H₃₄O₁₄
化学分子量：	594.6 g/mol
SMILES：	C1=CC(=CC=C1COC(=O)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	白及
结构类型：	简单苯丙素类
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	5mg	HPLC≥98%	2500	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 76 79 0 1 0 0 0 0 0999 V2000 6.5616 -1.7373 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 -1.7661 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2931 -3.3232 -1.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6303 -2.1192 0.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7125 -3.8706 1.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6347 -1.9669 0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.0307 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 0.4113 -1.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 0.3856 1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3545 0.6467 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -3.0561 -1.9034 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8149 -3.6549 0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 3.0237 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 5.0067 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6253 -2.7896 -0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4261 -1.6084 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4709 -2.9870 0.7526 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2422 -1.6859 0.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2144 -2.3509 -1.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6352 -0.8511 0.8930 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9684 -2.7159 0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8276 -0.6171 -0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2147 -0.5442 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3064 -0.4955 -0.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3583 -3.5342 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 -3.9828 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 0.9219 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8500 1.1419 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 1.9527 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 0.8038 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 0.6154 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 2.4125 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 2.8654 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 1.7165 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 2.7475 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 1.3597 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 3.1568 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 2.6304 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 3.7291 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 3.4056 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 2.8982 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 3.7950 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -3.5851 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 -0.9366 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8366 -3.4816 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1119 -1.3252 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 -1.6288 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6122 -1.4200 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 -2.3154 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2527 -0.8365 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 0.1728 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9393 -0.1015 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 -4.2551 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 -4.0395 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5026 -4.3866 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 -4.7499 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3269 -2.6291 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3891 -2.7078 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3788 -3.4467 2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7858 -2.2738 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3225 0.9058 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9918 0.8593 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -3.8253 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -4.4736 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 2.0495 3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 0.0105 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -0.3728 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 2.8272 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 3.6630 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 1.6136 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 0.9160 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 4.1448 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 4.4728 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 4.2501 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 4.4765 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 1.8385 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 57 1 0 0 0 0 4 16 1 0 0 0 0 4 58 1 0 0 0 0 5 17 1 0 0 0 0 5 59 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 9 20 1 0 0 0 0 9 61 1 0 0 0 0 10 22 1 0 0 0 0 10 62 1 0 0 0 0 11 25 1 0 0 0 0 11 63 1 0 0 0 0 12 26 1 0 0 0 0 12 64 1 0 0 0 0 13 39 1 0 0 0 0 13 42 1 0 0 0 0 14 42 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 2 0 0 0 0 30 66 1 0 0 0 0 31 36 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 39 1 0 0 0 0 36 38 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 41 2 0 0 0 0 40 75 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

4.2 InChl

InChI=1S/C28H34O14/c29-11-18-21(32)23(34)25(36)27(41-18)39-16-6-1-14(2-7-16)5-10-20(31)38-13-15-3-8-17(9-4-15)40-28-26(37)24(35)22(33)19(12-30)42-28/h1-10,18-19,21-30,32-37H,11-13H2/b10-5+/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1

4.3 InChlKey

CYFVSRSBPGWWOF-YHUVOSSASA-N

4.4 Canonical SMILES

C1=CC(=CC=C1COC(=O)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1COC(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.10862e-15 4 0 0
M  V30 2 C -3.10862e-15 3 0 0
M  V30 3 C -0.866025 2.5 0 0
M  V30 4 C -1.73205 3 0 0
M  V30 5 C -1.73205 4 0 0
M  V30 6 C -0.866025 4.5 0 0
M  V30 7 C -0.866025 5.5 0 0
M  V30 8 O -1.73205 6 0 0
M  V30 9 C -2.59808 5.5 0 0
M  V30 10 O -2.59808 4.5 0 0
M  V30 11 C -3.4641 6 0 0
M  V30 12 C -4.33013 5.5 0 0
M  V30 13 C -4.33013 4.5 0 0
M  V30 14 C -5.19615 4 0 0
M  V30 15 C -5.19615 3 0 0
M  V30 16 C -4.33013 2.5 0 0
M  V30 17 C -3.4641 3 0 0
M  V30 18 C -3.4641 4 0 0
M  V30 19 O -4.33013 1.5 0 0
M  V30 20 C -5.19615 1 0 0
M  V30 21 C -6.06218 1.5 0 0
M  V30 22 C -6.9282 1 0 0
M  V30 23 C -6.9282 -1.06581e-14 0 0
M  V30 24 C -6.06218 -0.5 0 0
M  V30 25 O -5.19615 -6.66134e-15 0 0
M  V30 26 C -6.06218 -1.5 0 0
M  V30 27 O -6.9282 -2 0 0
M  V30 28 O -7.79423 -0.5 0 0
M  V30 29 O -7.79423 1.5 0 0
M  V30 30 O -6.06218 2.5 0 0
M  V30 31 O -0.866025 1.5 0 0
M  V30 32 C -1.11022e-15 1 0 0
M  V30 33 C 0.866025 1.5 0 0
M  V30 34 C 1.73205 1 0 0
M  V30 35 C 1.73205 2.33147e-15 0 0
M  V30 36 C 0.866025 -0.5 0 0
M  V30 37 O 0 -0 0 0
M  V30 38 C 0.866025 -1.5 0 0
M  V30 39 O 1.73205 -2 0 0
M  V30 40 O 2.59808 -0.5 0 0
M  V30 41 O 2.59808 1.5 0 0
M  V30 42 O 0.866025 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 1 19 20
M  V30 23 1 20 25
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 21 30
M  V30 27 1 22 23
M  V30 28 1 22 29
M  V30 29 1 23 24
M  V30 30 1 23 28
M  V30 31 1 24 25
M  V30 32 1 24 26
M  V30 33 1 26 27
M  V30 34 1 31 32
M  V30 35 1 32 37
M  V30 36 1 32 33
M  V30 37 1 33 34
M  V30 38 1 33 42
M  V30 39 1 34 35
M  V30 40 1 34 41
M  V30 41 1 35 36
M  V30 42 1 35 40
M  V30 43 1 36 37
M  V30 44 1 36 38
M  V30 45 1 38 39
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