CAS号:82209-72-1-Andropanoside - Andropanoside-科华智慧

1. 主信息

英文名:	Andropanoside
中文名:	Andropanoside
CAS编号:	82209-72-1
化学分子式：	C₂₆H₄₀O₉
化学分子量：	496.6 g/mol
SMILES：	CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	14-deoxyandrographoside

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≥98%	2400	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 75 78 0 1 0 0 0 0 0999 V2000 1.7073 -0.1650 2.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 0.7698 0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -1.1646 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 2.2985 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0867 -2.0512 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8300 0.7195 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 -1.7615 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -1.2675 1.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -3.6678 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 0.3506 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6202 1.5611 0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7580 1.2092 1.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0088 0.9708 -0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -0.5154 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 0.2844 2.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5104 2.5023 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -0.9261 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1196 -0.5571 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 3.0308 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8688 1.9116 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 0.5959 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 2.5111 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -0.0602 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 0.5793 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 1.8008 -2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 0.2513 -0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5995 -0.4114 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 0.9042 0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6129 0.2932 -0.4897 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1870 -1.7508 -0.8493 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5691 -1.2342 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3482 -0.7179 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 -1.2637 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 -1.7649 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -3.2651 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.1554 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 1.6116 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 0.0335 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 -1.4396 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 0.8734 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 3.3676 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.9944 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -1.6210 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 -1.4963 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -1.0751 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -1.3421 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -0.0067 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 3.7044 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 3.6368 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 1.1040 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 -0.4690 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 3.1431 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 3.1081 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 2.3150 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 -0.5562 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -0.8685 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -0.6902 3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6834 1.4154 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 1.0049 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 2.5159 -3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 1.0156 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 0.5040 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 0.8179 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6521 0.6511 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -1.4990 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -1.5791 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2507 -0.2615 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3613 -1.4139 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1782 -2.6726 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 2.3972 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 -3.7832 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -3.5637 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 0.4310 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 -1.4724 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -4.6330 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 57 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 70 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 31 1 0 0 0 0 7 74 1 0 0 0 0 8 33 2 0 0 0 0 9 35 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4.2 InChl

InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1

4.3 InChlKey

MEEPUSVTMHGIPC-MVGASCEISA-N

4.4 Canonical SMILES

CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -2.23205 0 0
M  V30 2 C 1.73205 -1.73205 0 0
M  V30 3 C 1.73205 -2.73205 0 0
M  V30 4 C 0.866025 -3.23205 0 0
M  V30 5 C 1.9984e-15 -2.73205 0 0
M  V30 6 C 1.44329e-15 -1.73205 0 0
M  V30 7 C 0.866025 -1.23205 0 0
M  V30 8 C 0.866025 -0.232051 0 0
M  V30 9 C 1.73205 0.267949 0 0
M  V30 10 C 2.59808 -0.232051 0 0
M  V30 11 C 3.4641 0.267949 0 0
M  V30 12 C 2.59808 -1.23205 0 0
M  V30 13 C 3.4641 -1.73205 0 0
M  V30 14 C 4.33013 -1.23205 0 0
M  V30 15 C 5.19615 -1.73205 0 0
M  V30 16 C 5.30068 -2.72657 0 0
M  V30 17 C 6.27883 -2.93448 0 0
M  V30 18 O 6.77883 -2.06846 0 0
M  V30 19 C 6.1097 -1.32531 0 0
M  V30 20 O 6.31761 -0.347167 0 0
M  V30 21 C -0.5 -0.866025 0 0
M  V30 22 C -1 -1.73205 0 0
M  V30 23 O -1.5 -0.866025 0 0
M  V30 24 C -1 -1.9984e-15 0 0
M  V30 25 C -1.5 0.866025 0 0
M  V30 26 C -1 1.73205 0 0
M  V30 27 C -4.10783e-15 1.73205 0 0
M  V30 28 C 0.5 0.866025 0 0
M  V30 29 O 0 0 0 0
M  V30 30 C 1.5 0.866025 0 0
M  V30 31 O 2 1.73205 0 0
M  V30 32 O 0.5 2.59808 0 0
M  V30 33 O -1.5 2.59808 0 0
M  V30 34 O -2.5 0.866025 0 0
M  V30 35 O -0.866025 -3.23205 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 12
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 35
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 6 22
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 15 19
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 24 29
M  V30 29 1 24 25
M  V30 30 1 25 26
M  V30 31 1 25 34
M  V30 32 1 26 27
M  V30 33 1 26 33
M  V30 34 1 27 28
M  V30 35 1 27 32
M  V30 36 1 28 29
M  V30 37 1 28 30
M  V30 38 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)

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
蝉蜕	Cicada Slough	Periostracum Cicadae
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
穿心莲	all-grass of Common Androgrphis	Herba andrographitis

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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