CAS号:1178974-85-0-连翘酯苷H - Forsythoside H-科华智慧

1. 主信息

英文名:	Forsythoside H
中文名:	连翘酯苷H
CAS编号:	1178974-85-0
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)OC(=O)C=CC4=CC(=C(C=C4)O)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：	-

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%	768	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 2.5262 0.3109 -1.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 1.0749 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8711 -0.3901 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 3.9098 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -0.9271 -0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 1.4830 -0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 3.7021 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 1.1568 1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 0.0770 3.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 -2.4269 2.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 0.9444 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -2.3221 2.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.7365 0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6470 0.0353 2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5448 1.4191 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.5329 -1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6792 2.6866 -0.8268 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1548 2.7791 -0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5312 1.4175 -0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1025 0.3272 -1.3567 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4630 0.8917 -0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9434 1.0973 1.1014 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4837 -0.0512 2.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6264 1.3468 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 -1.4040 1.4021 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3878 -1.4943 -0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8769 -2.7663 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -1.9105 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 1.2231 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -3.2295 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.0983 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.3380 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -2.7690 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -3.3053 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 1.1268 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -2.6466 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -3.1832 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -2.8536 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 1.2019 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3971 0.5779 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9327 1.8964 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 0.6485 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 1.9667 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2136 1.3429 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 1.7196 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 2.5606 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.1942 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 1.1575 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 0.5086 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 1.6365 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 2.0472 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 -0.0071 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 2.2454 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 0.4954 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9562 -1.5425 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -1.5035 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 -3.6636 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5341 -2.7933 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9717 -2.7983 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 4.0317 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 3.3466 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6240 1.9307 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 0.9463 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -2.3314 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -1.5784 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -2.0576 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 -3.9967 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -3.5878 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 1.5725 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -2.6064 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -3.5602 -2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.8674 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -3.3463 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0491 0.0330 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 2.4137 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 -2.2071 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 -2.9064 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 2.5145 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1560 -0.3953 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6687 1.9379 -1.0167 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 60 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 7 18 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 38 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 39 1 0 0 0 0 35 72 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 39 40 2 0 0 0 0 39 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,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-[[(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)24(37)26(39)28(42-13)41-12-20-23(36)25(38)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)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

GDGZMMDZJVKXTP-HBIAPIBXSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)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)OC(=O)/C=C/C4=CC(=C(C=C4)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 44 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 7 0 0
M  V30 2 C 6.9282 6 0 0
M  V30 3 C 7.79423 5.5 0 0
M  V30 4 C 7.79423 4.5 0 0
M  V30 5 C 6.9282 4 0 0
M  V30 6 C 6.06218 4.5 0 0
M  V30 7 O 6.06218 5.5 0 0
M  V30 8 O 5.19615 4 0 0
M  V30 9 C 4.33013 4.5 0 0
M  V30 10 C 3.4641 4 0 0
M  V30 11 C 3.4641 3 0 0
M  V30 12 C 2.59808 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 2.59808 4.5 0 0
M  V30 16 O 0.866025 4.5 0 0
M  V30 17 C 4.37712e-15 4 0 0
M  V30 18 C 2.83875e-15 3 0 0
M  V30 19 C -0.866025 2.5 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -1.73205 1 0 0
M  V30 22 C -2.59808 1.5 0 0
M  V30 23 C -2.59808 2.5 0 0
M  V30 24 C -1.73205 3 0 0
M  V30 25 O -3.4641 1 0 0
M  V30 26 O -1.73205 4.44089e-15 0 0
M  V30 27 O 0.866025 2.5 0 0
M  V30 28 C 0.866025 1.5 0 0
M  V30 29 O -2.37987e-16 1 0 0
M  V30 30 C 1.73205 1 0 0
M  V30 31 C 1.73205 -4.44089e-16 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C -1.30038e-15 -2 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 C 0 -0 0 0
M  V30 38 O -1.73205 -2 0 0
M  V30 39 O -1.0624e-15 -3 0 0
M  V30 40 O 2.59808 1.5 0 0
M  V30 41 O 4.33013 2.5 0 0
M  V30 42 O 6.9282 3 0 0
M  V30 43 O 8.66025 4 0 0
M  V30 44 O 8.66025 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 41
M  V30 18 1 12 13
M  V30 19 1 12 40
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 27 28
M  V30 36 2 28 29
M  V30 37 1 28 30
M  V30 38 2 30 31
M  V30 39 1 31 32
M  V30 40 1 32 37
M  V30 41 2 32 33
M  V30 42 1 33 34
M  V30 43 2 34 35
M  V30 44 1 34 39
M  V30 45 1 35 36
M  V30 46 1 35 38
M  V30 47 2 36 37
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