CAS号:79916-77-1-连翘酯苷A - Forsythiaside-科华智慧

1. 主信息

英文名:	Forsythiaside
中文名:	连翘酯苷A
CAS编号:	79916-77-1
化学分子式：	C₂₉H₃₆O₁₅
化学分子量：	624.6 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
来源：	蕺菜连翘
结构类型：	简单苯丙素类
其它名称或标识：	forsythiaside forsythoside A

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%	648	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 80 83 0 1 0 0 0 0 0999 V2000 1.5143 -1.4982 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 0.9293 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 2.8040 -1.7061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -1.7258 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -2.8816 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 -3.3566 1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -4.7009 0.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 4.4311 0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 4.1958 2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 3.6770 0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -0.0985 1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 1.5855 -1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3357 1.5356 1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5477 1.9556 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6073 -0.2216 -0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -1.3860 -1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6955 -1.7613 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3246 -3.1615 0.6283 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1908 -3.3219 0.7494 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9043 -2.8341 -0.5115 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0336 2.2888 -0.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1361 3.1405 0.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2263 3.2704 1.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1494 0.0508 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 3.7476 0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2823 2.8610 -1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2266 3.3856 -2.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -2.8926 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -0.8460 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -2.9571 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -1.7576 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -0.9529 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 -0.6242 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 -1.7826 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1786 -0.1835 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 0.4844 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -0.6741 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -0.1907 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 0.4594 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4153 0.8960 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 -1.2842 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 0.8895 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4801 -1.2908 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 -0.2039 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -2.0441 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -1.0659 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -3.9271 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -2.7888 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 -3.4967 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 2.3695 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 2.7176 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 2.3064 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 0.2857 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 0.1804 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 4.7976 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 1.8426 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 4.3908 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 3.4183 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 2.7458 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -2.6992 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -5.1930 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 4.3158 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 3.8729 2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 2.7439 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -1.9928 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -3.7732 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -3.0397 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -3.8644 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 -1.6495 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.6058 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 -2.6593 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 0.5175 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 -0.7069 2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 1.7513 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5431 -2.1602 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 1.4239 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2543 1.3382 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8835 -2.1507 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0112 2.6163 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7969 -1.0555 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 25 1 0 0 0 0 10 64 1 0 0 0 0 11 29 2 0 0 0 0 12 36 1 0 0 0 0 12 76 1 0 0 0 0 13 39 1 0 0 0 0 13 77 1 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 15 44 1 0 0 0 0 15 80 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 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 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 32 69 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 37 39 1 0 0 0 0 37 73 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1

4.3 InChlKey

DTOUWTJYUCZJQD-UJERWXFOSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)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)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 7 0 0
M  V30 2 C 3.4641 6 0 0
M  V30 3 C 4.33013 5.5 0 0
M  V30 4 C 4.33013 4.5 0 0
M  V30 5 C 3.4641 4 0 0
M  V30 6 C 2.59808 4.5 0 0
M  V30 7 O 2.59808 5.5 0 0
M  V30 8 O 1.73205 4 0 0
M  V30 9 C 0.866025 4.5 0 0
M  V30 10 C 8.44296e-15 4 0 0
M  V30 11 C 6.11017e-15 3 0 0
M  V30 12 C -0.866025 2.5 0 0
M  V30 13 C -1.73205 3 0 0
M  V30 14 C -1.73205 4 0 0
M  V30 15 O -0.866025 4.5 0 0
M  V30 16 O -2.59808 4.5 0 0
M  V30 17 C -3.4641 4 0 0
M  V30 18 C -3.4641 3 0 0
M  V30 19 C -4.33013 2.5 0 0
M  V30 20 C -4.33013 1.5 0 0
M  V30 21 C -5.19615 1 0 0
M  V30 22 C -6.06218 1.5 0 0
M  V30 23 C -6.06218 2.5 0 0
M  V30 24 C -5.19615 3 0 0
M  V30 25 O -6.9282 1 0 0
M  V30 26 O -5.19615 9.63118e-15 0 0
M  V30 27 O -2.59808 2.5 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 O 2.33278e-15 1 0 0
M  V30 32 C 1.73205 1 0 0
M  V30 33 C 1.73205 -2.91434e-15 0 0
M  V30 34 C 0.866025 -0.5 0 0
M  V30 35 C 0.866025 -1.5 0 0
M  V30 36 C -2.88921e-15 -2 0 0
M  V30 37 C -0.866025 -1.5 0 0
M  V30 38 C -0.866025 -0.5 0 0
M  V30 39 C 0 -0 0 0
M  V30 40 O -1.73205 -2 0 0
M  V30 41 O -6.11017e-15 -3 0 0
M  V30 42 O 3.4641 3 0 0
M  V30 43 O 5.19615 4 0 0
M  V30 44 O 5.19615 6 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 35 1 29 30
M  V30 36 2 30 31
M  V30 37 1 30 32
M  V30 38 2 32 33
M  V30 39 1 33 34
M  V30 40 1 34 39
M  V30 41 2 34 35
M  V30 42 1 35 36
M  V30 43 2 36 37
M  V30 44 1 36 41
M  V30 45 1 37 38
M  V30 46 1 37 40
M  V30 47 2 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
朝鲜连翘	Korean Forsythia	Forsythia koreana
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
毛喉鞘蕊花	Forskahl Coleus	Coleus forskahlii
熟地黄	Prepared Rehmannia Root	Radix Rehmanniae Preparata

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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