CAS号:93675-88-8-连翘酯苷E - Forsythoside E-科华智慧

1. 主信息

英文名:	Forsythoside E
中文名:	连翘酯苷E
CAS编号:	93675-88-8
化学分子式：	C₂₀H₃₀O₁₂
化学分子量：	462.4 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O
来源：	连翘
结构类型：	苯乙醇类
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%	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 62 64 0 1 0 0 0 0 0999 V2000 0.8448 1.6722 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.5387 -0.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 -2.5196 -1.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 2.4171 -0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 2.7928 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 3.8920 1.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3714 4.8644 0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -3.8830 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -3.8744 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -3.7221 0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -2.2130 -1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -2.1277 1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.7564 -1.0380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9811 2.2586 0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4082 3.5976 0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8837 3.5423 0.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1199 -2.6691 0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9151 -1.8558 -0.7145 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7804 -2.9834 1.2304 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8083 -3.6190 0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2646 2.9426 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7216 0.3671 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 -2.7553 -1.0294 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1366 -3.4217 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 2.6845 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 2.5403 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 1.2942 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 0.0998 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 1.3369 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -1.0521 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.1851 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -1.0094 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 2.4327 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 1.5340 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 4.4104 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 2.9720 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -2.1394 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 -1.8071 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -2.0670 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -4.6361 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 3.6228 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 0.3874 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 0.0350 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.7905 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 -3.5972 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -2.7928 -3.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -4.3785 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 3.0567 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 3.1973 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 5.3879 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -3.6467 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -3.4498 2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.8222 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 3.5883 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 1.8195 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 3.4138 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 2.5308 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.0678 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 2.2609 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 0.2323 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -2.0544 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.9100 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 16 1 0 0 0 0 7 50 1 0 0 0 0 8 17 1 0 0 0 0 8 51 1 0 0 0 0 9 19 1 0 0 0 0 9 52 1 0 0 0 0 10 20 1 0 0 0 0 10 53 1 0 0 0 0 11 30 1 0 0 0 0 11 61 1 0 0 0 0 12 32 1 0 0 0 0 12 62 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 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 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H30O12/c1-8-13(23)15(25)17(27)20(31-8)30-7-12-14(24)16(26)18(28)19(32-12)29-5-4-9-2-3-10(21)11(22)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

4.3 InChlKey

QIMGUQIHCNDUKU-OJJLXHDHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)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 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 4 0 0
M  V30 2 C 8.66025 3 0 0
M  V30 3 C 9.52628 2.5 0 0
M  V30 4 C 9.52628 1.5 0 0
M  V30 5 C 8.66025 1 0 0
M  V30 6 C 7.79423 1.5 0 0
M  V30 7 O 7.79423 2.5 0 0
M  V30 8 O 6.9282 1 0 0
M  V30 9 C 6.06218 1.5 0 0
M  V30 10 C 5.19615 1 0 0
M  V30 11 C 5.19615 -1.8624e-14 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 C 3.4641 -1.20459e-14 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 O 4.33013 1.5 0 0
M  V30 16 O 2.59808 1.5 0 0
M  V30 17 C 1.73205 1 0 0
M  V30 18 C 1.73205 -5.2458e-15 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C -2.79783e-15 -2 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 O -1.73205 -2 0 0
M  V30 26 O -5.9731e-15 -3 0 0
M  V30 27 O 2.59808 -0.5 0 0
M  V30 28 O 4.33013 -1.5 0 0
M  V30 29 O 6.06218 -0.5 0 0
M  V30 30 O 8.66025 -3.35565e-14 0 0
M  V30 31 O 10.3923 1 0 0
M  V30 32 O 10.3923 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 29
M  V30 18 1 12 13
M  V30 19 1 12 28
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 2 23 24
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
连翘	Weeping Forsythia Capsule	Fructus Forsythiae

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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