CAS号:1177581-50-8-连翘酯苷 I - Forsythoside I-科华智慧

1. 主信息

英文名:	Forsythoside I
中文名:	连翘酯苷 I
CAS编号:	1177581-50-8
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)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
来源：	连翘
结构类型：	简单苯丙素类
其它名称或标识：	isoforsythiaside

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≥95%	480	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	1024	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 1.5525 -0.2232 -1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 2.3940 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 3.1337 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.2316 -1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 2.2288 -2.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -2.4882 -1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 -2.4451 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 5.3753 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 3.8992 2.8735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 1.8080 2.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -1.1509 -2.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -2.3622 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 -2.4299 3.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3427 -1.4680 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2595 0.8063 2.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 0.8752 -2.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4177 1.1880 -1.8470 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3140 -0.0506 -1.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5799 -1.2658 -1.2822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8006 -1.4282 -1.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9685 3.4996 -0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7706 4.1356 0.5139 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2996 3.2213 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8953 2.0624 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 2.7912 1.3333 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8432 2.2114 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2868 1.9016 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 -3.0084 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -0.3899 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 -4.1450 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -3.6865 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 0.0229 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 -3.2293 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -3.7201 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 -0.4541 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7201 -2.8052 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -3.2964 2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 -0.1265 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -2.8389 2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1764 -0.9587 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0163 1.0156 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2543 -0.6492 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0943 1.3254 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 0.4929 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 0.6243 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 1.5418 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.2441 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -1.1844 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -1.6903 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 4.2561 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 4.3589 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 2.3343 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 1.7867 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.9222 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 3.6449 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 1.2731 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 2.8100 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 1.5100 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7336 1.1644 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 1.9266 -3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -2.5296 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 5.9501 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 4.1671 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 1.0314 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -2.2126 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -3.3987 -2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -4.5965 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -4.9390 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 0.6914 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -3.2020 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -4.0743 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -1.1436 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -3.3280 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2119 -1.8510 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 1.7029 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3687 -2.4067 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -2.5235 4.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0516 2.2206 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1951 -2.2064 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0543 1.6286 3.1899 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 18 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 60 1 0 0 0 0 6 20 1 0 0 0 0 6 28 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,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(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

GKRBWXABVALDGQ-GCELSKRESA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)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)OC(=O)/C=C/C4=CC(=C(C=C4)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 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 -1.5 0 0
M  V30 2 C 10.3923 -2 0 0
M  V30 3 C 10.3923 -3 0 0
M  V30 4 C 9.52628 -3.5 0 0
M  V30 5 C 8.66025 -3 0 0
M  V30 6 C 8.66025 -2 0 0
M  V30 7 O 9.52628 -1.5 0 0
M  V30 8 O 7.79423 -1.5 0 0
M  V30 9 C 7.79423 -0.5 0 0
M  V30 10 C 6.9282 -7.10543e-15 0 0
M  V30 11 C 6.06218 -0.5 0 0
M  V30 12 C 5.19615 -5.77316e-15 0 0
M  V30 13 C 5.19615 1 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 O 6.9282 1 0 0
M  V30 16 O 6.06218 2.5 0 0
M  V30 17 C 5.19615 3 0 0
M  V30 18 C 4.33013 2.5 0 0
M  V30 19 C 3.4641 3 0 0
M  V30 20 C 2.59808 2.5 0 0
M  V30 21 C 1.73205 3 0 0
M  V30 22 C 1.73205 4 0 0
M  V30 23 C 2.59808 4.5 0 0
M  V30 24 C 3.4641 4 0 0
M  V30 25 O 0.866025 4.5 0 0
M  V30 26 O 0.866025 2.5 0 0
M  V30 27 O 4.33013 1.5 0 0
M  V30 28 O 4.33013 -0.5 0 0
M  V30 29 C 3.4641 -4.21885e-15 0 0
M  V30 30 O 3.4641 1 0 0
M  V30 31 C 2.59808 -0.5 0 0
M  V30 32 C 1.73205 -1.33227e-15 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 C -3.88578e-15 -2 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 C -0.866025 -0.5 0 0
M  V30 38 C 0 -0 0 0
M  V30 39 O -1.73205 -2 0 0
M  V30 40 O -4.66294e-15 -3 0 0
M  V30 41 O 6.06218 -1.5 0 0
M  V30 42 O 7.79423 -3.5 0 0
M  V30 43 O 9.52628 -4.5 0 0
M  V30 44 O 11.2583 -3.5 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 41
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 28 29
M  V30 36 2 29 30
M  V30 37 1 29 31
M  V30 38 2 31 32
M  V30 39 1 32 33
M  V30 40 1 33 38
M  V30 41 2 33 34
M  V30 42 1 34 35
M  V30 43 2 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 39
M  V30 47 2 37 38
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