CAS号:30987-58-7-异黄杞苷 - Isoengeletin-科华智慧

1. 主信息

英文名:	Isoengeletin
中文名:	异黄杞苷
CAS编号:	30987-58-7
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：	-
结构类型：	黄酮醇类
其它名称或标识：	-

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	5mg	HPLC≥95%	3600	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 -2.2499 1.3600 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2021 0.7336 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 4.0019 -1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 4.0892 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 1.9155 -1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -1.5038 -0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 1.3751 2.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4856 1.6094 1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 -1.0358 -2.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -4.0948 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 2.7836 -1.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9715 3.0105 -0.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2509 2.2744 -0.7961 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9268 1.7674 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0987 1.0580 0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4644 -0.1043 1.1472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6547 -1.5171 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4384 0.6035 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 0.5167 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -2.2075 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.0809 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -0.8897 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 0.6634 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -2.9590 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -2.0903 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -1.2541 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 0.2805 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 -0.6725 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -3.5935 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -2.7248 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -3.4764 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 2.0629 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 3.2930 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 3.0779 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 2.0488 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 0.2183 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -0.1741 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -2.1309 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 1.3974 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.2531 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 0.3131 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 4.3062 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 4.2463 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 1.1802 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -3.0555 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -1.5015 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -1.9975 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 0.7344 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -4.1767 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 -2.6225 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.7455 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -0.5361 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -3.9060 -1.2457 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,3S)-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-RPJYBVRZSA-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
菝葜	Smilax Chi	-
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
丁香	Clove	Flos Caryophylli
金银花	Honeysuckle Flower	Flos Lonicerae
芦荟	Aloe	Aloe
人参	Ginseng	Radix Ginseng
土茯苓	Glabrous Greenbrier Rhizome	Rhizoma Smilacis Glabrae

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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