CAS号:30382-18-4-紫铆黄素-7-O-β-D-吡喃葡萄糖苷

1. 主信息

英文名:	Isocoreopsin
中文名:	紫铆黄素-7-O-β-D-吡喃葡萄糖苷
CAS编号:	30382-18-4
化学分子式：	C₂₁H₂₂O₁₀
化学分子量：	434.4 g/mol
SMILES：	C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
来源：	-
结构类型：	-
其它名称或标识：	iso-coreopsin isocoreopsin

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 56 0 1 0 0 0 0 0999 V2000 -3.5604 -0.1344 0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -1.0305 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7076 1.7052 -1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 2.5439 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 0.8534 -2.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 0.2989 3.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -0.2796 -0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 -4.0951 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 1.3363 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 3.1047 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 1.6088 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4613 1.3644 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6436 0.4671 -1.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0888 0.9980 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3309 0.1284 -0.8097 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1697 0.6356 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -1.4933 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.5795 0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2843 -2.0190 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -1.1422 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -2.4458 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -0.6724 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -2.9558 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -2.7865 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 0.4043 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -3.2689 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 0.4226 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 1.2908 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7347 1.3284 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 2.1966 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 2.2154 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 2.5693 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 0.5663 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.4172 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 1.8323 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 0.9663 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.2325 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 1.4705 3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1493 2.4288 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 3.2560 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 1.6394 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -0.4384 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -2.2443 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -2.2245 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 0.3307 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -3.4270 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -0.4382 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 -4.2843 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -0.2582 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 1.2883 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 2.8850 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 0.6554 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4679 2.9782 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 47 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 23 2 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 31 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 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 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2/t15-,17+,18+,19-,20+,21+/m0/s1

4.3 InChlKey

AWENDZQUFCJISN-ZRWXNEIDSA-N

4.4 Canonical SMILES

C1C(OC2=C(C1=O)C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

4.5 lsomeric SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 -2.5 0 0
M  V30 2 C 0.866025 -1.5 0 0
M  V30 3 O 1.73205 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 2.59808 -2.5 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 O 1.73205 -4 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 4.33013 -2.5 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 C 3.4641 -1 0 0
M  V30 12 O 5.19615 -1 0 0
M  V30 13 C 6.06218 -1.5 0 0
M  V30 14 C 6.9282 -1 0 0
M  V30 15 C 7.79423 -1.5 0 0
M  V30 16 C 7.79423 -2.5 0 0
M  V30 17 C 6.9282 -3 0 0
M  V30 18 O 6.06218 -2.5 0 0
M  V30 19 C 6.9282 -4 0 0
M  V30 20 O 7.79423 -4.5 0 0
M  V30 21 O 8.66025 -3 0 0
M  V30 22 O 8.66025 -1 0 0
M  V30 23 O 6.9282 4.44089e-16 0 0
M  V30 24 C 4.996e-16 -1 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -1.73205 -1 0 0
M  V30 27 C -1.73205 -9.99201e-16 0 0
M  V30 28 C -0.866025 0.5 0 0
M  V30 29 C 0 0 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 24
M  V30 5 1 3 4
M  V30 6 1 4 11
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 2 6 7
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 23
M  V30 20 1 15 16
M  V30 21 1 15 22
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 1 17 18
M  V30 25 1 17 19
M  V30 26 1 19 20
M  V30 27 1 24 29
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 31
M  V30 32 1 27 28
M  V30 33 1 27 30
M  V30 34 2 28 29
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