CAS号:572-31-6-黄杞苷 - Engeletin-科华智慧

1. 主信息

英文名:	Engeletin
中文名:	黄杞苷
CAS编号:	572-31-6
化学分子式：	C₂₁H₂₂O₁₀
化学分子量：	434.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
来源：	菝葜黄杞
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	engeletin

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%	480	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 53 56 0 1 0 0 0 0 0999 V2000 -1.9502 1.8385 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 0.4804 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 0.9952 1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.0226 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 3.6401 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.4797 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 2.4302 0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 3.2147 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -0.1791 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -5.6075 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 1.2805 0.8817 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2477 0.1852 -0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7095 2.6487 0.1993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8927 0.5520 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3256 2.9028 -0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3701 0.1221 -0.2171 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9119 -1.1301 0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2905 4.1909 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 1.2644 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -2.3291 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 0.8954 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -0.4545 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 1.8851 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -2.9924 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -2.7630 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -0.8132 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 1.5190 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 0.1729 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -4.0950 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -3.8656 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -4.5316 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 1.2987 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -0.7699 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 2.6965 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 -0.1690 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 2.9987 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 0.0003 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -0.9519 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 4.1587 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 5.0717 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 4.3142 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 1.7221 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 0.8038 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 4.4827 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -2.6636 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -2.2640 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.8634 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8656 2.2837 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -4.6049 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -4.2022 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 3.3530 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 -1.1483 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -5.9436 0.5209 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 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 42 1 0 0 0 0 4 12 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 28 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 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1

4.3 InChlKey

VQUPQWGKORWZII-WDPYGAQVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)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 -4.33013 -4.5 0 0
M  V30 2 C -4.33013 -3.5 0 0
M  V30 3 C -5.19615 -3 0 0
M  V30 4 C -5.19615 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -3.4641 -2 0 0
M  V30 7 O -3.4641 -3 0 0
M  V30 8 O -2.59808 -1.5 0 0
M  V30 9 C -1.73205 -2 0 0
M  V30 10 C -0.866025 -1.5 0 0
M  V30 11 O 6.95882e-16 -2 0 0
M  V30 12 C 1.48791e-15 -3 0 0
M  V30 13 C 0.866025 -3.5 0 0
M  V30 14 C 0.866025 -4.5 0 0
M  V30 15 C 3.07197e-15 -5 0 0
M  V30 16 C -0.866025 -4.5 0 0
M  V30 17 C -0.866025 -3.5 0 0
M  V30 18 C -1.73205 -3 0 0
M  V30 19 O -2.59808 -3.5 0 0
M  V30 20 O -1.73205 -5 0 0
M  V30 21 O 1.73205 -5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -1.73205 -1.60982e-15 0 0
M  V30 24 C -1.73205 1 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C -7.9203e-16 1 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O -4.33013 -0.5 0 0
M  V30 30 O -6.06218 -1.5 0 0
M  V30 31 O -6.06218 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 1 4 30
M  V30 8 1 5 6
M  V30 9 1 5 29
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 25 26
M  V30 33 1 25 28
M  V30 34 2 26 27
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