CAS号:119738-57-7-芹菜素 7-二葡萄糖苷酸；海常黄甙

1. 主信息

英文名:	Clerodendrin
中文名:	芹菜素 7-二葡萄糖苷酸；海常黄甙
CAS编号:	119738-57-7
化学分子式：	C₂₇H₂₆O₁₇
化学分子量：	622.5 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O
来源：	耧斗菜族
结构类型：	黄酮类
其它名称或标识：	apigenin-7-O-glucuronopyranosyl(1--2)-glucuronopyranoside clerodendrin

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%	2400	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 70 74 0 1 0 0 0 0 0999 V2000 -3.3463 -0.8540 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.4716 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.4310 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -3.6492 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -0.1899 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -5.4222 1.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 0.1197 2.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4378 2.7934 1.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 2.7923 -1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -5.7984 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 2.3434 -3.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -4.2075 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.6290 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.5094 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 3.9789 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 4.2741 1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6557 -1.1034 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 -1.8191 0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8486 -3.2071 1.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3764 -0.1856 0.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9224 -4.2288 0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0295 0.8321 1.4232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2037 -1.4304 0.3087 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0558 1.6882 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4805 2.2431 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5002 -3.6898 0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8015 1.1406 -1.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3473 -4.5581 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.7122 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.6231 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.1730 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 1.9037 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 1.0071 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 2.7399 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0629 2.2857 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 3.1433 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 1.3184 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5475 2.5627 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 0.6831 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0602 1.0197 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 -0.2572 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2996 0.4198 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3537 -0.8571 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -0.5185 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -1.8510 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -3.1623 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 -0.9361 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -4.4946 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 1.4690 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -1.3080 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9724 1.1180 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 3.0599 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -3.6045 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 0.4081 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 -4.5348 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 -5.2007 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3601 -0.4507 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7769 2.4304 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1652 2.0765 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.8139 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -6.3850 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.2397 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 2.7277 -4.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 3.1976 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 4.0936 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 1.7292 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.5336 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 0.6884 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 -1.5861 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2959 -0.7523 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 28 1 0 0 0 0 10 61 1 0 0 0 0 11 29 1 0 0 0 0 11 63 1 0 0 0 0 12 28 2 0 0 0 0 13 29 2 0 0 0 0 14 33 1 0 0 0 0 14 37 1 0 0 0 0 15 34 1 0 0 0 0 15 65 1 0 0 0 0 16 36 2 0 0 0 0 17 44 1 0 0 0 0 17 70 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 64 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 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 44 2 0 0 0 0 42 68 1 0 0 0 0 43 44 1 0 0 0 0 43 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1

4.3 InChlKey

SJFTVAAHLRFBST-DBFWEQBMSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=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 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 1.5 0 0
M  V30 2 C -8.66025 1 0 0
M  V30 3 C -9.52628 1.5 0 0
M  V30 4 C -9.52628 2.5 0 0
M  V30 5 C -8.66025 3 0 0
M  V30 6 C -7.79423 2.5 0 0
M  V30 7 C -6.9282 3 0 0
M  V30 8 C -6.9282 4 0 0
M  V30 9 C -6.06218 4.5 0 0
M  V30 10 O -6.06218 5.5 0 0
M  V30 11 C -5.19615 4 0 0
M  V30 12 C -4.33013 4.5 0 0
M  V30 13 C -3.4641 4 0 0
M  V30 14 C -3.4641 3 0 0
M  V30 15 C -4.33013 2.5 0 0
M  V30 16 C -5.19615 3 0 0
M  V30 17 O -6.06218 2.5 0 0
M  V30 18 O -2.59808 2.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 -3.9968e-15 0 0
M  V30 22 C -2.59808 -0.5 0 0
M  V30 23 C -3.4641 -7.32747e-15 0 0
M  V30 24 O -3.4641 1 0 0
M  V30 25 C -4.33013 -0.5 0 0
M  V30 26 O -5.19615 -1.15463e-14 0 0
M  V30 27 O -4.33013 -1.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -0.5 0 0
M  V30 30 O -0.866025 1.5 0 0
M  V30 31 C -3.4972e-15 1 0 0
M  V30 32 C 0.866025 1.5 0 0
M  V30 33 C 1.73205 1 0 0
M  V30 34 C 1.73205 5.77316e-15 0 0
M  V30 35 C 0.866025 -0.5 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 O 5.44009e-15 -2 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 43 O -4.33013 5.5 0 0
M  V30 44 O -10.3923 1 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 44
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 16
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 43
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 18
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 30
M  V30 28 1 21 22
M  V30 29 1 21 29
M  V30 30 1 22 23
M  V30 31 1 22 28
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 2 25 26
M  V30 35 1 25 27
M  V30 36 1 30 31
M  V30 37 1 31 36
M  V30 38 1 31 32
M  V30 39 1 32 33
M  V30 40 1 32 42
M  V30 41 1 33 34
M  V30 42 1 33 41
M  V30 43 1 34 35
M  V30 44 1 34 40
M  V30 45 1 35 36
M  V30 46 1 35 37
M  V30 47 2 37 38
M  V30 48 1 37 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
连钱草	Glechomae Herba	-

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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