CAS号:6926-14-3-乙酰哈巴苷 - 8-O-Acetylharpagide-科华智慧

1. 主信息

英文名:	8-O-Acetylharpagide
中文名:	乙酰哈巴苷
CAS编号:	6926-14-3
化学分子式：	C₁₇H₂₆O₁₁
化学分子量：	406.4 g/mol
SMILES：	CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
来源：	玄参筋骨草阔刺兔唇花夏至草
结构类型：	单萜类
其它名称或标识：	8-O-acetylharpagid 8-O-acetylharpagide

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%	400	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 54 56 0 1 0 0 0 0 0999 V2000 -3.2088 1.7804 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -1.9335 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -1.4481 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9239 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 -0.3642 -2.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.7703 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 -2.7949 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -1.9528 -0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 0.7618 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 2.5117 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 3.4567 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -0.2041 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9920 0.5313 0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4576 -1.5206 -0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9382 -1.1668 -0.8619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2558 -0.3271 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -0.4919 0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8024 0.8621 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -2.6489 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.5365 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 -0.5218 0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7771 -1.5539 -0.2808 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2094 -1.1207 0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4552 0.3268 -0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3491 1.2435 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1853 2.6728 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 2.6725 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 3.9196 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 0.3738 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 -2.0467 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 0.2928 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 -0.9924 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 0.4307 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 1.3361 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 1.5391 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -0.0447 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -3.5740 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -2.6467 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -3.3134 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.5006 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -0.1310 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -1.7249 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -1.2599 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 0.3704 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 1.2723 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 2.7174 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 3.1217 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -3.0348 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 4.3726 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 3.6832 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 4.6347 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -1.6436 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 1.5739 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 3.0515 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 24 1 0 0 0 0 9 53 1 0 0 0 0 10 26 2 0 0 0 0 11 27 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate

4.2 InChl

InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1

4.3 InChlKey

CAFTUQNGDROXEZ-XBDCZORHSA-N

4.4 Canonical SMILES

CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C

4.5 lsomeric SMILES

CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.76403 2.76016 0 0
M  V30 2 C 2.21939 1.92149 0 0
M  V30 3 O 1.22076 1.97383 0 0
M  V30 4 O 2.67338 1.03048 0 0
M  V30 5 C 3.67201 0.978148 0 0
M  V30 6 C 4.66654 1.08268 0 0
M  V30 7 C 5.07327 0.169131 0 0
M  V30 8 C 4.33013 -0.5 0 0
M  V30 9 C 3.4641 -8.88178e-16 0 0
M  V30 10 C 2.59808 -0.5 0 0
M  V30 11 O 2.59808 -1.5 0 0
M  V30 12 C 3.4641 -2 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 O 1.73205 -3.33067e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 8.88178e-16 -2 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C -1.73205 -2.33147e-15 0 0
M  V30 22 O -1.73205 1 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O 8.88178e-16 -3 0 0
M  V30 25 O 1.73205 -2 0 0
M  V30 26 O 4.91791 -1.30902 0 0
M  V30 27 O 6.05142 -0.0387811 0 0
M  V30 28 C 3.92197 1.9464 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 9
M  V30 6 1 5 6
M  V30 7 1 5 28
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 27
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 26
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 14
M  V30 17 1 11 12
M  V30 18 2 12 13
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 25
M  V30 24 1 17 18
M  V30 25 1 17 24
M  V30 26 1 18 19
M  V30 27 1 18 23
M  V30 28 1 19 20
M  V30 29 1 19 21
M  V30 30 1 21 22
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
白毛夏枯草	all - grass of Decumbent Bugle	Herha Ajugae Ciliatae
杜仲	Eucommia bark	Cortex Eucommiae

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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