CAS号:85700-46-5-芹菜素-6-C-β-D-吡喃木糖基-8-C-α-L-吡喃阿拉伯糖苷 - Apigenin-6-C-beta-D-xylopyranosyl-8-C-alpha-L-arabinopyranoside-科华智慧

1. 主信息

英文名:	Apigenin-6-C-beta-D-xylopyranosyl-8-C-alpha-L-arabinopyranoside
中文名:	芹菜素-6-C-β-D-吡喃木糖基-8-C-α-L-吡喃阿拉伯糖苷
CAS编号:	85700-46-5
化学分子式：	C₂₅H₂₆O₁₃
化学分子量：	534.5 g/mol
SMILES：	C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)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)

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 64 68 0 1 0 0 0 0 0999 V2000 -0.2980 -2.6917 1.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 -0.0068 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -2.4974 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 2.1844 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -3.6750 -0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3272 0.5471 -2.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.5227 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -5.9346 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6180 -0.1068 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -1.4263 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 3.3159 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 4.2916 0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2885 0.4535 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.8105 0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6386 1.0766 0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6393 -2.4048 -1.0334 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2705 1.0015 -0.9087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2536 -3.8068 -0.9565 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1699 -0.4347 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 0.8981 -0.8171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1501 0.9526 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -4.6707 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2158 -0.1800 0.1795 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5572 -0.3105 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -3.9651 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 0.0024 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 0.7078 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 2.0971 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.9685 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 3.1560 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.6405 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 2.9039 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 1.3277 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 1.8291 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.5321 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 1.5351 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 0.2381 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 0.7397 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.7211 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 2.0112 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.7398 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 0.1491 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 -4.2996 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2426 1.8646 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -4.8512 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9972 -1.1710 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -4.5623 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -3.8499 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 -0.8159 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 0.9283 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -2.8546 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 2.9486 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -3.1375 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -0.3040 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -6.4454 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8492 -0.8140 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -2.2182 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 3.7623 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 4.0281 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 2.4469 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 0.1344 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1509 1.9278 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -0.3825 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4477 -0.1068 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 54 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 22 1 0 0 0 0 8 55 1 0 0 0 0 9 23 1 0 0 0 0 9 56 1 0 0 0 0 10 24 1 0 0 0 0 10 57 1 0 0 0 0 11 28 1 0 0 0 0 11 59 1 0 0 0 0 12 30 2 0 0 0 0 13 38 1 0 0 0 0 13 64 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

4.2 InChl

InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12+,17+,18+,21-,22-,24+,25-/m1/s1

4.3 InChlKey

LDVNKZYMYPZDAI-LUCKJMCUSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(CO5)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@@H]5[C@@H]([C@H]([C@H](CO5)O)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 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 5 0 0
M  V30 2 C 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 3.4641 3 0 0
M  V30 5 C 2.59808 3.5 0 0
M  V30 6 O 2.59808 4.5 0 0
M  V30 7 C 1.73205 3 0 0
M  V30 8 C 1.73205 2 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C -1.63616e-16 2 0 0
M  V30 11 C -4.11957e-16 3 0 0
M  V30 12 C 0.866025 3.5 0 0
M  V30 13 O 0.866025 4.5 0 0
M  V30 14 C -0.866025 3.5 0 0
M  V30 15 O -0.866025 4.5 0 0
M  V30 16 C -1.73205 3 0 0
M  V30 17 C -1.73205 2 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -2.59808 0.5 0 0
M  V30 21 C -3.4641 5.55112e-17 0 0
M  V30 22 C -4.33013 0.5 0 0
M  V30 23 C -4.33013 1.5 0 0
M  V30 24 C -3.4641 2 0 0
M  V30 25 O -5.19615 -1.38778e-16 0 0
M  V30 26 C 0.866025 0.5 0 0
M  V30 27 C 1.73205 1.08247e-15 0 0
M  V30 28 C 1.73205 -1 0 0
M  V30 29 C 0.866025 -1.5 0 0
M  V30 30 C 8.03453e-16 -1 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 O 0.866025 -2.5 0 0
M  V30 33 O 2.59808 -1.5 0 0
M  V30 34 O 2.59808 0.5 0 0
M  V30 35 O 2.59808 1.5 0 0
M  V30 36 O 3.4641 2 0 0
M  V30 37 O 5.19615 3 0 0
M  V30 38 O 5.19615 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 38
M  V30 5 1 3 4
M  V30 6 1 3 37
M  V30 7 1 4 5
M  V30 8 1 4 36
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 12
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 8 35
M  V30 15 2 9 10
M  V30 16 1 9 26
M  V30 17 1 10 18
M  V30 18 1 10 11
M  V30 19 2 11 12
M  V30 20 1 11 14
M  V30 21 1 12 13
M  V30 22 2 14 15
M  V30 23 1 14 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 17 19
M  V30 27 1 19 24
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 1 22 25
M  V30 33 2 23 24
M  V30 34 1 26 31
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 34
M  V30 38 1 28 29
M  V30 39 1 28 33
M  V30 40 1 29 30
M  V30 41 1 29 32
M  V30 42 1 30 31
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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