CAS号:137592-12-2-二氢田基黄苷 - Taxifolin 7-O-rhamnoside-科华智慧

1. 主信息

英文名:	Taxifolin 7-O-rhamnoside
中文名:	二氢田基黄苷
CAS编号:	137592-12-2
化学分子式：	C₂₁H₂₂O₁₁
化学分子量：	450.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
来源：	-
结构类型：	-
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≥98%	640	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 54 57 0 1 0 0 0 0 0999 V2000 -3.2320 1.4357 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 -0.7906 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2707 0.5654 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 2.4404 1.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 0.6116 -2.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.0501 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3397 -2.3902 0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -4.5616 0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -4.0819 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 2.4783 -2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 3.5002 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 0.5559 0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4160 1.9867 0.4286 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0899 -0.0632 -1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8912 2.0228 0.6014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5864 0.0696 -0.7661 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3642 3.4491 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 -0.5906 0.5688 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9184 -1.3014 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 -1.8428 -0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4735 -0.9594 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -2.3416 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -2.8755 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.4401 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 0.5043 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -2.6820 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -3.2069 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 0.9976 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 1.0170 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 2.0038 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 2.0230 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 2.5166 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -0.0515 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 2.6453 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 -1.1125 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 1.4811 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -0.2205 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 4.0342 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 3.9573 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 3.4439 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -0.8379 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5364 -0.3529 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 1.8810 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 0.1556 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 -1.6505 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.6360 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -3.3483 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 0.6103 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.6429 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -3.1352 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 2.4136 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -4.8143 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 2.0071 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 3.7299 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 50 1 0 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 9 23 2 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 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 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 47 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 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H22O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17-25,27-29H,1H3/t7-,15-,17+,18-,19+,20+,21-/m0/s1

4.3 InChlKey

HNGAZJABJOAMSW-FHXNIQKESA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)O[C@@H]([C@H](C3=O)O)C4=CC(=C(C=C4)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 -3.4641 -2 0 0
M  V30 2 C -4.33013 -1.5 0 0
M  V30 3 C -5.19615 -2 0 0
M  V30 4 C -6.06218 -1.5 0 0
M  V30 5 C -6.06218 -0.5 0 0
M  V30 6 C -5.19615 -3.55271e-15 0 0
M  V30 7 O -4.33013 -0.5 0 0
M  V30 8 O -5.19615 1 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 C -4.33013 2.5 0 0
M  V30 11 C -3.4641 3 0 0
M  V30 12 C -2.59808 2.5 0 0
M  V30 13 C -2.59808 1.5 0 0
M  V30 14 C -3.4641 1 0 0
M  V30 15 O -1.73205 1 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C -0.866025 2.5 0 0
M  V30 18 C -1.73205 3 0 0
M  V30 19 O -1.73205 4 0 0
M  V30 20 O -2.88658e-15 3 0 0
M  V30 21 C -9.4369e-16 1 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 1.73205 1 0 0
M  V30 24 C 1.73205 1.77636e-15 0 0
M  V30 25 C 0.866025 -0.5 0 0
M  V30 26 C -0 -0 0 0
M  V30 27 O 2.59808 -0.5 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 O -3.4641 4 0 0
M  V30 30 O -6.9282 -3.55271e-15 0 0
M  V30 31 O -6.9282 -2 0 0
M  V30 32 O -5.19615 -3 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 32
M  V30 6 1 4 5
M  V30 7 1 4 31
M  V30 8 1 5 6
M  V30 9 1 5 30
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 29
M  V30 18 1 12 18
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 21
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 2 18 19
M  V30 28 1 21 26
M  V30 29 2 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 28
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 2 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

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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