CAS号:528606-92-0-Kaempferol 3-O-(2''-O-α-rhamnosyl-6''-O-malonyl)-β-glucoside - Kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl-beta-glucoside)-科华智慧

1. 主信息

英文名:	Kaempferol 3-O-(2''-O-alpha-rhamnosyl-6''-O-malonyl-beta-glucoside)
中文名:	Kaempferol 3-O-(2''-O-α-rhamnosyl-6''-O-malonyl)-β-glucoside
CAS编号:	528606-92-0
化学分子式：	C₃₀H₃₂O₁₈
化学分子量：	680.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)O)O)O)O
来源：	合成化合物
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
科华智慧	25mg	HPLC≥90%	3600	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 80 84 0 1 0 0 0 0 0999 V2000 -2.9855 -1.2453 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 -1.7864 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -0.9321 -2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -4.1780 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.0215 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -4.9398 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -2.1371 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0685 0.1138 0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7813 2.1262 -1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -2.4810 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 2.8500 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -0.3054 -1.9876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -3.4898 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 0.4367 -2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 4.3384 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2347 -0.3858 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 -2.2609 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 3.1739 3.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -1.9711 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7771 -3.2425 0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3974 -3.9011 0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0204 -1.6503 -0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6918 -2.8768 0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5989 -1.0657 0.1483 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3783 -1.4900 -0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7347 -0.0119 -0.0074 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6123 0.7340 -1.3366 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2360 0.4717 -1.9638 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0873 -3.4842 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 1.0755 -3.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 0.8858 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 1.9436 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 0.6409 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -2.5983 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 1.5986 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 2.2663 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 2.6578 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -1.4623 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 1.4535 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.5809 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 1.7319 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 3.1060 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 2.3776 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 3.4394 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.4530 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 2.0371 2.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 3.4111 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 2.8767 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -2.2312 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 -3.0212 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 -4.3645 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -2.7001 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -2.4810 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -0.6832 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 -1.9851 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 0.4526 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 0.4242 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 0.9187 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -3.8691 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -4.3065 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 0.8201 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8875 0.6684 -4.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 2.1651 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -4.9758 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -4.5371 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 -1.8163 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 -0.3344 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 2.5779 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -0.5262 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.5197 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 4.4065 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 1.0843 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 3.5287 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 2.2791 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 1.6190 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 4.0649 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 0.5160 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 5.0044 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1463 -0.3483 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 3.7636 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 20 1 0 0 0 0 4 64 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 21 1 0 0 0 0 6 65 1 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 27 1 0 0 0 0 9 68 1 0 0 0 0 10 29 1 0 0 0 0 10 34 1 0 0 0 0 11 32 1 0 0 0 0 11 37 1 0 0 0 0 12 33 2 0 0 0 0 13 34 2 0 0 0 0 14 39 1 0 0 0 0 14 77 1 0 0 0 0 15 44 1 0 0 0 0 15 78 1 0 0 0 0 16 45 1 0 0 0 0 16 79 1 0 0 0 0 17 45 2 0 0 0 0 18 48 1 0 0 0 0 18 80 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 34 38 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 41 2 0 0 0 0 36 42 1 0 0 0 0 37 40 2 0 0 0 0 38 45 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 40 71 1 0 0 0 0 41 46 1 0 0 0 0 41 72 1 0 0 0 0 42 47 2 0 0 0 0 42 73 1 0 0 0 0 43 44 2 0 0 0 0 43 74 1 0 0 0 0 46 48 2 0 0 0 0 46 75 1 0 0 0 0 47 48 1 0 0 0 0 47 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

4.2 InChl

InChI=1S/C30H32O18/c1-10-20(37)23(40)25(42)29(44-10)48-28-24(41)21(38)16(9-43-18(36)8-17(34)35)46-30(28)47-27-22(39)19-14(33)6-13(32)7-15(19)45-26(27)11-2-4-12(31)5-3-11/h2-7,10,16,20-21,23-25,28-33,37-38,40-42H,8-9H2,1H3,(H,34,35)/t10-,16+,20-,21+,23+,24-,25+,28+,29-,30-/m0/s1

4.3 InChlKey

JTOOPMHFLOLUPJ-BAIKRSKJSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=O)O)O)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]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)COC(=O)CC(=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 48 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 7 0 0
M  V30 2 C 3.4641 6 0 0
M  V30 3 C 4.33013 5.5 0 0
M  V30 4 C 4.33013 4.5 0 0
M  V30 5 C 3.4641 4 0 0
M  V30 6 C 2.59808 4.5 0 0
M  V30 7 O 2.59808 5.5 0 0
M  V30 8 O 1.73205 4 0 0
M  V30 9 C 0.866025 4.5 0 0
M  V30 10 C 0.866025 5.5 0 0
M  V30 11 C 6.88125e-15 6 0 0
M  V30 12 C -0.866025 5.5 0 0
M  V30 13 O -0.866025 4.5 0 0
M  V30 14 C 6.80794e-15 4 0 0
M  V30 15 O 6.3272e-15 3 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 O -1.73205 1 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -3.4641 1 0 0
M  V30 21 C -4.33013 1.5 0 0
M  V30 22 C -4.33013 2.5 0 0
M  V30 23 C -3.4641 3 0 0
M  V30 24 C -2.59808 2.5 0 0
M  V30 25 C -1.73205 3 0 0
M  V30 26 O -1.73205 4 0 0
M  V30 27 O -3.4641 4 0 0
M  V30 28 O -5.19615 1 0 0
M  V30 29 C 9.2483e-16 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 C 1.73205 -3.4972e-15 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 O 2.59808 -0.5 0 0
M  V30 36 C -1.73205 6 0 0
M  V30 37 O -2.59808 5.5 0 0
M  V30 38 C -3.4641 6 0 0
M  V30 39 O -3.4641 7 0 0
M  V30 40 C -4.33013 5.5 0 0
M  V30 41 C -5.19615 6 0 0
M  V30 42 O -5.19615 7 0 0
M  V30 43 O -6.06218 5.5 0 0
M  V30 44 O 7.36199e-15 7 0 0
M  V30 45 O 1.73205 6 0 0
M  V30 46 O 3.4641 3 0 0
M  V30 47 O 5.19615 4 0 0
M  V30 48 O 5.19615 6 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 48
M  V30 6 1 4 5
M  V30 7 1 4 47
M  V30 8 1 5 6
M  V30 9 1 5 46
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 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 45
M  V30 17 1 11 12
M  V30 18 1 11 44
M  V30 19 1 12 13
M  V30 20 1 12 36
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 25
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 29
M  V30 28 1 18 19
M  V30 29 1 19 24
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 28
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 23 27
M  V30 37 1 24 25
M  V30 38 2 25 26
M  V30 39 1 29 34
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 32 33
M  V30 44 1 32 35
M  V30 45 2 33 34
M  V30 46 1 36 37
M  V30 47 1 37 38
M  V30 48 2 38 39
M  V30 49 1 38 40
M  V30 50 1 40 41
M  V30 51 2 41 42
M  V30 52 1 41 43
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