CAS号:19210-12-9-哈巴俄苷 - Harpagoside-科华智慧

1. 主信息

英文名:	Harpagoside
中文名:	哈巴俄苷
CAS编号:	19210-12-9
化学分子式：	C₂₄H₃₀O₁₁
化学分子量：	494.5 g/mol
SMILES：	CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4
来源：	玄参秦艽
结构类型：	单萜类
其它名称或标识：	Harpagophytum extract WS 1531 harpagoside harpagoside-B WS 1531 WS1531

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%	294	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 65 68 0 1 0 0 0 0 0999 V2000 -1.6338 -2.2388 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -2.7240 -2.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -1.8529 1.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -0.3619 -0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -3.9000 -1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 1.8632 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.4232 -0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 3.2079 -1.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 4.9691 0.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.1379 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 3.4619 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -2.0107 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3343 -2.7293 0.8237 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3943 -3.1484 -0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3185 -4.2391 -0.9634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2894 -4.2232 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 -1.1252 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2105 -2.5472 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -3.6364 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -3.0095 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 0.9108 0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1184 1.3309 -0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5344 2.7534 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3511 3.7173 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1377 3.1570 0.4130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8545 -0.9263 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 4.0455 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -0.6093 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 0.6381 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 1.0784 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 0.1337 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 2.4284 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 0.5503 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 2.8450 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5749 1.9058 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 -1.3757 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -5.2208 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -4.7839 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -4.6766 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -0.4309 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 -3.1049 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -2.9372 2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -1.5218 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -4.5457 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -3.5121 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -3.3809 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -4.5985 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 0.8312 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 1.2548 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 2.7718 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 3.8903 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 3.0687 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 4.1278 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 5.0494 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -0.4715 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -1.4138 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 4.1172 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 5.6289 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 1.4110 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 2.5692 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 -0.9282 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 3.1719 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1078 -0.1798 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 3.9005 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5665 2.2303 -1.0583 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 45 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 47 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 55 1 0 0 0 0 8 23 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 58 1 0 0 0 0 10 26 2 0 0 0 0 11 27 1 0 0 0 0 11 60 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 36 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 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 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 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 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] (E)-3-phenylprop-2-enoate

4.2 InChl

InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

4.3 InChlKey

KVRQGMOSZKPBNS-FMHLWDFHSA-N

4.4 Canonical SMILES

CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4

4.5 lsomeric SMILES

C[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)OC(=O)/C=C/C4=CC=CC=C4

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.88094 1.58082 0 0
M  V30 2 C 2.42695 2.47182 0 0
M  V30 3 C 1.83917 3.28084 0 0
M  V30 4 C 2.42695 4.08986 0 0
M  V30 5 C 3.37801 3.78084 0 0
M  V30 6 C 3.37801 2.78084 0 0
M  V30 7 C 4.24403 2.28084 0 0
M  V30 8 O 5.11006 2.78084 0 0
M  V30 9 C 5.11006 3.78084 0 0
M  V30 10 C 4.24403 4.28084 0 0
M  V30 11 O 4.24403 1.28084 0 0
M  V30 12 C 5.11006 0.780839 0 0
M  V30 13 C 5.97608 1.28084 0 0
M  V30 14 C 6.84211 0.780839 0 0
M  V30 15 C 6.84211 -0.219161 0 0
M  V30 16 C 5.97608 -0.719161 0 0
M  V30 17 O 5.11006 -0.219161 0 0
M  V30 18 C 5.97608 -1.71916 0 0
M  V30 19 O 5.11006 -2.21916 0 0
M  V30 20 O 7.70814 -0.719161 0 0
M  V30 21 O 7.70814 1.28084 0 0
M  V30 22 O 5.97608 2.28084 0 0
M  V30 23 O 3.78475 4.69438 0 0
M  V30 24 O 2.11794 5.04091 0 0
M  V30 25 O 1.46344 2.20417 0 0
M  V30 26 C 1.21348 1.23591 0 0
M  V30 27 O 0.249961 0.968256 0 0
M  V30 28 C 1.92703 0.53531 0 0
M  V30 29 C 1.67707 -0.432946 0 0
M  V30 30 C 0.713554 -0.700601 0 0
M  V30 31 C 0.463592 -1.66886 0 0
M  V30 32 C -0.499922 -1.93651 0 0
M  V30 33 C -1.21348 -1.23591 0 0
M  V30 34 C -0.963515 -0.267655 0 0
M  V30 35 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 1 5 23
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 7 11
M  V30 14 1 8 9
M  V30 15 2 9 10
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 13 22
M  V30 21 1 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 1 15 20
M  V30 25 1 16 17
M  V30 26 1 16 18
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 29 2 26 27
M  V30 30 1 26 28
M  V30 31 2 28 29
M  V30 32 1 29 30
M  V30 33 1 30 35
M  V30 34 2 30 31
M  V30 35 1 31 32
M  V30 36 2 32 33
M  V30 37 1 33 34
M  V30 38 2 34 35
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
玳玳花	Citrus Aurantium	-
杜仲	Eucommia bark	Cortex Eucommiae
南非钩麻	Devil’s Clow	Harpagophytum procumbens
蕤仁	Hedge Prinsepia Nut	Nux Prinsepiae
生姜	Fresh Ginger	Rhizoma Zingiberis Recens
玄参	Figwort Root	Radix Scrophulariae
岩盐	Halite	Halitum

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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