CAS号:87686-88-2-1,3,6-三羟基-2-甲基蒽醌-3-O-新橙皮糖苷 - 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside
中文名:	1,3,6-三羟基-2-甲基蒽醌-3-O-新橙皮糖苷
CAS编号:	87686-88-2
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O
来源：	茜草
结构类型：	醌类
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 71 75 0 1 0 0 0 0 0999 V2000 3.6020 0.1141 -0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -2.6001 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 1.5207 1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -0.3687 0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2481 -2.3166 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -4.5153 -1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 2.2474 0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 3.8910 -1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 4.5760 -0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -4.7611 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -0.8236 3.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 0.8597 -2.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 -0.3033 2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5622 1.5301 -2.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -1.1891 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8407 -2.2385 -1.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2418 -3.6213 -0.8876 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3427 0.8117 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7036 -1.2749 -0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7128 -3.5557 -0.8667 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3339 1.7638 -0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6057 2.9362 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6562 3.6160 -0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7370 2.5730 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0950 -4.9001 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 3.1811 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.2927 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 -0.5979 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 0.0959 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 0.1797 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -0.1259 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -0.5156 2.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -1.0132 3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 0.5920 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -0.0412 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.6770 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 0.3715 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 1.0671 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5911 0.4559 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7883 1.1499 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3809 0.8451 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -1.3794 0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -1.9459 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -4.0156 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 0.1124 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -0.9794 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -3.2604 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 1.2449 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 2.5867 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 4.1589 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 2.1452 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -5.2085 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -5.6792 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 3.9674 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.4110 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 3.6041 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -2.5473 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -4.1811 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 1.4852 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 3.4315 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 4.1007 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -5.6259 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 0.3544 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.2002 4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.9017 3.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -1.2749 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -0.7351 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 1.3076 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0791 0.2239 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4593 0.9088 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 1.7029 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 57 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 21 1 0 0 0 0 7 59 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 23 1 0 0 0 0 9 61 1 0 0 0 0 10 25 1 0 0 0 0 10 62 1 0 0 0 0 11 32 1 0 0 0 0 11 67 1 0 0 0 0 12 34 2 0 0 0 0 13 35 2 0 0 0 0 14 40 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 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 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 36 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 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 41 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione

4.2 InChl

InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1

4.3 InChlKey

UMBHTGLJTANWCB-ICXAYODDSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)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(C(=C4C(=C3)C(=O)C5=C(C4=O)C=CC(=C5)O)O)C)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 1 0 0
M  V30 2 C 4.33013 1.5 0 0
M  V30 3 C 4.33013 2.5 0 0
M  V30 4 C 5.19615 3 0 0
M  V30 5 C 6.06218 2.5 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 O 5.19615 1 0 0
M  V30 8 O 6.9282 1 0 0
M  V30 9 C 6.9282 -1.77636e-15 0 0
M  V30 10 C 7.79423 -0.5 0 0
M  V30 11 C 7.79423 -1.5 0 0
M  V30 12 C 6.9282 -2 0 0
M  V30 13 O 6.06218 -1.5 0 0
M  V30 14 C 6.06218 -0.5 0 0
M  V30 15 O 5.19615 -1.33227e-15 0 0
M  V30 16 C 4.33013 -0.5 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 C 3.4641 -2 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 -8.88178e-16 0 0
M  V30 22 C 1.73205 -7.77156e-16 0 0
M  V30 23 O 1.73205 1 0 0
M  V30 24 C 0.866025 -0.5 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 C 1.73205 -2 0 0
M  V30 27 O 1.73205 -3 0 0
M  V30 28 C 1.11022e-16 -2 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -0.866025 -0.5 0 0
M  V30 31 C 0 0 0 0
M  V30 32 O -1.73205 -2.22045e-16 0 0
M  V30 33 O 3.4641 -3 0 0
M  V30 34 C 5.19615 -2 0 0
M  V30 35 C 6.9282 -3 0 0
M  V30 36 O 7.79423 -3.5 0 0
M  V30 37 O 8.66025 -2 0 0
M  V30 38 O 8.66025 -5.32907e-15 0 0
M  V30 39 O 6.9282 3 0 0
M  V30 40 O 5.19615 4 0 0
M  V30 41 O 3.4641 3 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 41
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
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 38
M  V30 17 1 11 12
M  V30 18 1 11 37
M  V30 19 1 12 13
M  V30 20 1 12 35
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 34
M  V30 28 2 18 19
M  V30 29 1 18 33
M  V30 30 1 19 26
M  V30 31 1 19 20
M  V30 32 2 20 21
M  V30 33 1 20 22
M  V30 34 2 22 23
M  V30 35 1 22 24
M  V30 36 1 24 31
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 1 25 28
M  V30 40 2 26 27
M  V30 41 2 28 29
M  V30 42 1 29 30
M  V30 43 2 30 31
M  V30 44 1 30 32
M  V30 45 1 35 36
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