CAS号:2089462-18-8-6''-丙二酸沙苑子苷单酯 - 6''-Malonate-complanatuside-科华智慧

1. 主信息

英文名:	6''-Malonate-complanatuside
中文名:	6''-丙二酸沙苑子苷单酯
CAS编号:	2089462-18-8
化学分子式：	C₃₁H₃₄O₁₉
化学分子量：	710.6 g/mol
SMILES：	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)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	5mg	HPLC≥95%	2000	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 84 88 0 1 0 0 0 0 0999 V2000 1.0249 2.0809 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 -1.0551 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 1.0636 -1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 5.5838 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 5.8015 -1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 3.6366 -2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 -1.0933 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2106 -3.4929 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9734 -3.1645 -2.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 -3.3613 1.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 2.7313 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -0.3662 -3.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -1.8914 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 0.8917 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 2.2674 3.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -0.2525 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2584 -4.0967 1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 1.8203 0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 1.7386 2.7635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 4.4807 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8177 4.7117 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8920 3.1686 1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0553 3.4765 -1.5521 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9894 -3.1931 -0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2927 -2.3430 -1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1615 2.2152 -0.6954 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0722 -2.4529 0.7069 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9980 -1.7891 -2.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8607 -1.8668 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2816 2.8413 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -0.8373 -3.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 0.0782 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -1.0401 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -0.8682 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -0.9272 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 0.0568 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -0.8861 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -1.1378 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 -1.0232 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 -0.8296 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -1.0814 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 2.4380 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -1.9452 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6094 -1.1276 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 2.3360 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -2.9802 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 -2.1634 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -3.0880 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 1.9419 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 -5.0067 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 4.4757 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 5.0089 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 3.2267 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 3.3646 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 -4.1587 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -1.5245 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 2.3039 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 -1.6606 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -2.6026 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 -2.7146 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 3.6288 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 1.8906 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 0.0310 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 -1.3386 -4.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 5.5791 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 5.5725 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 3.7249 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6269 -2.6528 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -3.8695 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -4.0720 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.2404 -4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.8067 2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -1.2380 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -0.7048 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -1.1624 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 3.3173 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 1.5876 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -3.6678 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3688 -2.2520 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 0.4243 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -5.7424 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -4.5037 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -5.5596 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 1.5544 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 32 1 0 0 0 0 4 20 1 0 0 0 0 4 65 1 0 0 0 0 5 21 1 0 0 0 0 5 66 1 0 0 0 0 6 23 1 0 0 0 0 6 67 1 0 0 0 0 7 29 1 0 0 0 0 7 33 1 0 0 0 0 8 24 1 0 0 0 0 8 68 1 0 0 0 0 9 25 1 0 0 0 0 9 69 1 0 0 0 0 10 27 1 0 0 0 0 10 70 1 0 0 0 0 11 30 1 0 0 0 0 11 42 1 0 0 0 0 12 31 1 0 0 0 0 12 71 1 0 0 0 0 13 34 1 0 0 0 0 13 43 1 0 0 0 0 14 36 2 0 0 0 0 15 42 2 0 0 0 0 16 44 1 0 0 0 0 16 80 1 0 0 0 0 17 48 1 0 0 0 0 17 50 1 0 0 0 0 18 49 1 0 0 0 0 18 84 1 0 0 0 0 19 49 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 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 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 72 1 0 0 0 0 38 41 2 0 0 0 0 38 73 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 45 1 0 0 0 0 43 46 2 0 0 0 0 44 47 1 0 0 0 0 45 49 1 0 0 0 0 45 76 1 0 0 0 0 45 77 1 0 0 0 0 46 48 1 0 0 0 0 46 78 1 0 0 0 0 47 48 2 0 0 0 0 47 79 1 0 0 0 0 50 81 1 0 0 0 0 50 82 1 0 0 0 0 50 83 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

4.2 InChl

InChI=1S/C31H34O19/c1-44-13-6-14(33)20-15(7-13)47-28(11-2-4-12(5-3-11)46-30-26(42)24(40)21(37)16(9-32)48-30)29(23(20)39)50-31-27(43)25(41)22(38)17(49-31)10-45-19(36)8-18(34)35/h2-7,16-17,21-22,24-27,30-33,37-38,40-43H,8-10H2,1H3,(H,34,35)/t16-,17-,21-,22-,24+,25+,26-,27-,30-,31+/m1/s1

4.3 InChlKey

LYXGNVPOKGCBIY-BJQVKHFCSA-N

4.4 Canonical SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 -2 0 0
M  V30 2 O 9.52628 -1.5 0 0
M  V30 3 C 8.66025 -2 0 0
M  V30 4 C 8.66025 -3 0 0
M  V30 5 C 7.79423 -3.5 0 0
M  V30 6 C 6.9282 -3 0 0
M  V30 7 C 6.9282 -2 0 0
M  V30 8 C 7.79423 -1.5 0 0
M  V30 9 O 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 5.19615 -3 0 0
M  V30 12 C 6.06218 -3.5 0 0
M  V30 13 O 6.06218 -4.5 0 0
M  V30 14 O 4.33013 -3.5 0 0
M  V30 15 C 4.33013 -4.5 0 0
M  V30 16 C 3.4641 -5 0 0
M  V30 17 C 3.4641 -6 0 0
M  V30 18 C 4.33013 -6.5 0 0
M  V30 19 C 5.19615 -6 0 0
M  V30 20 O 5.19615 -5 0 0
M  V30 21 C 6.06218 -6.5 0 0
M  V30 22 O 6.06218 -7.5 0 0
M  V30 23 C 6.9282 -8 0 0
M  V30 24 O 7.79423 -7.5 0 0
M  V30 25 C 6.9282 -9 0 0
M  V30 26 C 7.79423 -9.5 0 0
M  V30 27 O 8.66025 -9 0 0
M  V30 28 O 7.79423 -10.5 0 0
M  V30 29 O 4.33013 -7.5 0 0
M  V30 30 O 2.59808 -6.5 0 0
M  V30 31 O 2.59808 -4.5 0 0
M  V30 32 C 4.33013 -1.5 0 0
M  V30 33 C 3.4641 -2 0 0
M  V30 34 C 2.59808 -1.5 0 0
M  V30 35 C 2.59808 -0.5 0 0
M  V30 36 C 3.4641 -5.77316e-15 0 0
M  V30 37 C 4.33013 -0.5 0 0
M  V30 38 O 1.73205 -3.21965e-15 0 0
M  V30 39 C 0.866025 -0.5 0 0
M  V30 40 C 0.866025 -1.5 0 0
M  V30 41 C -3.33067e-15 -2 0 0
M  V30 42 C -0.866025 -1.5 0 0
M  V30 43 C -0.866025 -0.5 0 0
M  V30 44 O -0 -0 0 0
M  V30 45 C -1.73205 3.33067e-15 0 0
M  V30 46 O -2.59808 -0.5 0 0
M  V30 47 O -1.73205 -2 0 0
M  V30 48 O -3.77476e-15 -3 0 0
M  V30 49 O 1.73205 -2 0 0
M  V30 50 O 7.79423 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 50
M  V30 8 1 6 12
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 10 11
M  V30 14 1 10 32
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 31
M  V30 23 1 17 18
M  V30 24 1 17 30
M  V30 25 1 18 19
M  V30 26 1 18 29
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 2 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
M  V30 34 2 26 27
M  V30 35 1 26 28
M  V30 36 1 32 37
M  V30 37 2 32 33
M  V30 38 1 33 34
M  V30 39 2 34 35
M  V30 40 1 35 36
M  V30 41 1 35 38
M  V30 42 2 36 37
M  V30 43 1 38 39
M  V30 44 1 39 44
M  V30 45 1 39 40
M  V30 46 1 40 41
M  V30 47 1 40 49
M  V30 48 1 41 42
M  V30 49 1 41 48
M  V30 50 1 42 43
M  V30 51 1 42 47
M  V30 52 1 43 44
M  V30 53 1 43 45
M  V30 54 1 45 46
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