CAS号:86831-54-1-红景天素 - Rhodiosin-科华智慧

1. 主信息

英文名:	Rhodiosin
中文名:	红景天素
CAS编号:	86831-54-1
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
来源：	大花红景天
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	rhodiosin

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	10mg	HPLC≥98%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1920	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 73 77 0 1 0 0 0 0 0999 V2000 -3.3652 -1.7580 -0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -1.5535 -1.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 1.8430 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 -1.6241 2.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3664 0.5231 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 2.2506 1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -4.2131 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 -5.5469 -1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -3.7181 -1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 0.2853 -2.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 0.6216 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 0.9581 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 4.6227 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 3.8507 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 2.2436 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -2.6135 2.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.5563 0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8516 -0.5836 1.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4223 0.6551 -0.5109 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9953 -2.1468 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9443 -3.6716 -0.5258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5205 -4.1654 -0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1072 0.7686 1.8354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1350 -3.3929 -1.9275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0231 -1.8840 -1.7252 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7459 1.9448 0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4976 0.8405 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -1.0952 -2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.4246 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 1.6050 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.4323 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 1.7949 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 3.6244 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 2.8009 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 2.9805 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 1.1151 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 2.0536 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 0.1391 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 0.5799 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -1.2268 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1561 -0.3450 2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -2.1519 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -1.7110 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -0.5053 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 -0.8287 0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.6835 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.8356 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -4.0292 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -4.1030 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 0.9351 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -3.6993 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 -1.5483 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 2.7711 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 0.0718 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 0.7189 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6588 1.8218 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -1.3445 -3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.2810 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -1.3993 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 1.2833 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -3.9057 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -5.6373 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.4453 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 0.7691 -3.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 4.0882 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 0.7524 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 4.6602 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 1.6399 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0092 -1.5868 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 2.9890 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 0.0043 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -3.2132 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -3.5106 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 19 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 22 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 0 0 0 9 63 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 66 1 0 0 0 0 12 32 1 0 0 0 0 12 36 1 0 0 0 0 13 33 1 0 0 0 0 13 67 1 0 0 0 0 14 35 2 0 0 0 0 15 37 1 0 0 0 0 15 70 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 68 1 0 0 0 0 40 42 2 0 0 0 0 40 69 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1

4.3 InChlKey

WXBBQBYCUTXTJQ-ULMXTSOFSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O)O)O)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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -1.5 0 0
M  V30 2 C 2.59808 -0.5 0 0
M  V30 3 C 1.73205 1.16573e-15 0 0
M  V30 4 C 1.73205 1 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 3.4641 1 0 0
M  V30 7 O 3.4641 1.88738e-15 0 0
M  V30 8 O 4.33013 1.5 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 2.60902e-15 0 0
M  V30 11 C 6.06218 -0.5 0 0
M  V30 12 C 6.9282 4.66294e-15 0 0
M  V30 13 C 6.9282 1 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 O 7.79423 1.5 0 0
M  V30 16 C 7.79423 -0.5 0 0
M  V30 17 O 8.66025 6.71685e-15 0 0
M  V30 18 C 7.79423 -1.5 0 0
M  V30 19 C 6.9282 -2 0 0
M  V30 20 O 6.06218 -1.5 0 0
M  V30 21 C 6.9282 -3 0 0
M  V30 22 C 6.06218 -3.5 0 0
M  V30 23 C 6.06218 -4.5 0 0
M  V30 24 C 6.9282 -5 0 0
M  V30 25 C 7.79423 -4.5 0 0
M  V30 26 C 7.79423 -3.5 0 0
M  V30 27 O 6.9282 -6 0 0
M  V30 28 O 8.66025 -2 0 0
M  V30 29 O 4.33013 -0.5 0 0
M  V30 30 O 2.59808 2.5 0 0
M  V30 31 O 0.866025 1.5 0 0
M  V30 32 C 9.61481e-17 1 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 C -1.73205 1 0 0
M  V30 35 C -1.73205 -2.77556e-16 0 0
M  V30 36 C -0.866025 -0.5 0 0
M  V30 37 O 0 0 0 0
M  V30 38 C -0.866025 -1.5 0 0
M  V30 39 O -1.73205 -2 0 0
M  V30 40 O -2.59808 -0.5 0 0
M  V30 41 O -2.59808 1.5 0 0
M  V30 42 O -0.866025 2.5 0 0
M  V30 43 O 0.866025 -0.5 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 43
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 1 10 29
M  V30 17 1 11 20
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 1 12 16
M  V30 21 2 13 14
M  V30 22 1 13 15
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 2 18 19
M  V30 26 1 18 28
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 21 26
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 1 24 27
M  V30 35 2 25 26
M  V30 36 1 31 32
M  V30 37 1 32 37
M  V30 38 1 32 33
M  V30 39 1 33 34
M  V30 40 1 33 42
M  V30 41 1 34 35
M  V30 42 1 34 41
M  V30 43 1 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 38
M  V30 47 1 38 39
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