CAS号:4261-42-1-异荭草苷 - Isoorientin-科华智慧

1. 主信息

英文名:	Isoorientin
中文名:	异荭草苷
CAS编号:	4261-42-1
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	胡卢巴黄荆尖萼耧斗菜橙黄瑞香西藏秦艽
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	6-Glc-luteolin homoorientin iso-orientin isoorientin luteolin-6-C-glucoside

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%	800	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 52 55 0 1 0 0 0 0 0999 V2000 3.9680 0.9933 0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -2.3743 -0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -1.6096 -2.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4392 0.0627 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 2.8595 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -2.0770 1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 2.0098 -1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 0.6882 -0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -2.7102 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8456 -1.3652 -0.4281 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5145 1.3283 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -1.0537 -0.9458 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4272 -1.1417 -0.8707 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3343 -0.2833 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0497 0.2255 -0.5889 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3749 0.8924 0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8426 -0.0452 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 2.3037 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.9677 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 1.1010 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -0.7351 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 1.3298 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 0.4090 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -1.6881 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 -0.2125 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 -1.3436 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 0.1879 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.7843 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 1.5407 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -0.4057 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2302 1.9192 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2217 0.9461 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -0.5870 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -1.8718 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -0.8331 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 0.8569 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5407 0.3124 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 2.9509 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 2.3045 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -2.7999 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -2.4661 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -0.4881 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 2.2234 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 2.8504 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -2.6422 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.6287 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -2.0323 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -1.8464 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.3211 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4858 2.9738 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6141 -1.0025 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1121 0.6148 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 40 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 2 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

4.3 InChlKey

ODBRNZZJSYPIDI-VJXVFPJBSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 2.5 0 0
M  V30 2 C 6.9282 3 0 0
M  V30 3 C 7.79423 2.5 0 0
M  V30 4 C 7.79423 1.5 0 0
M  V30 5 C 6.9282 1 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 5.19615 1 0 0
M  V30 8 C 5.19615 8.43769e-15 0 0
M  V30 9 C 4.33013 -0.5 0 0
M  V30 10 O 4.33013 -1.5 0 0
M  V30 11 C 3.4641 5.9952e-15 0 0
M  V30 12 C 3.4641 1 0 0
M  V30 13 O 4.33013 1.5 0 0
M  V30 14 C 2.59808 1.5 0 0
M  V30 15 C 1.73205 1 0 0
M  V30 16 C 1.73205 3.10862e-15 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 O 2.59808 -1.5 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 4.88498e-15 -2 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C -1.73205 -5.21805e-15 0 0
M  V30 26 O -1.73205 1 0 0
M  V30 27 O -1.73205 -2 0 0
M  V30 28 O 7.32747e-15 -3 0 0
M  V30 29 O 1.73205 -2 0 0
M  V30 30 O 0.866025 1.5 0 0
M  V30 31 O 8.66025 1 0 0
M  V30 32 O 8.66025 3 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 30
M  V30 22 2 16 17
M  V30 23 1 16 19
M  V30 24 1 17 18
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
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
败酱草	All - grass of Dahurian Patrinia	Herba Patriniae
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
甘草	Root of Ural Licorice	Radix Glycyrrhizae
荭草花	Spica Polygoni orientalis	-
红花龙胆	Redflower Gentian	Gentiana rhodantha
胡芦巴	Trigonellae Semen	-
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
桔梗	Platycodon Root	Radix Platycodi
金莲花	flower of Chinese Globeflower	Flos Trollii chinensis
决明子	Cassia Seed	Semen Cassiae;Semen Sene

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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