CAS号:487040-33-5-1-O-龙胆二糖基-3,7-二甲氧基-8-羟基氧杂蒽酮 - 1-hydroxy-2,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one-科华智慧

1. 主信息

英文名:	1-hydroxy-2,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
中文名:	1-O-龙胆二糖基-3,7-二甲氧基-8-羟基氧杂蒽酮
CAS编号:	487040-33-5
化学分子式：	C₂₇H₃₂O₁₆
化学分子量：	612.5 g/mol
SMILES：	COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
来源：	-
结构类型：	呫吨酮类
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 75 79 0 1 0 0 0 0 0999 V2000 2.3714 -0.2620 -0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 2.5070 -0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 2.3920 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 1.1353 -2.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -2.3788 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -1.6986 -3.2604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 4.8732 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -3.2414 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 5.3530 1.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 4.9516 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 1.4650 -0.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -1.2752 2.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -0.8062 4.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 -2.6101 -1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -2.8441 -2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 -2.5542 -2.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 0.7219 -1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0662 0.2072 -2.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7443 -1.1289 -2.0452 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4116 4.0277 0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7646 -2.1162 -1.4148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8421 4.8836 0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7526 3.2662 -0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9806 4.0748 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4937 3.3282 -1.2952 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0007 -1.4723 -0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5183 1.9921 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 2.4187 -1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -1.9475 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -1.8473 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -1.5961 2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 -1.4000 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -2.2106 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -1.1482 3.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -1.0496 3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -2.0700 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.6098 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.3910 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 -1.4691 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -2.2485 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 -1.7883 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -0.9307 4.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -1.5032 -3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.9413 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 0.0887 -3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 -0.9839 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 3.3298 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -2.4987 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 5.7775 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 3.9720 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 3.3794 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 4.0373 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -1.2455 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 1.7841 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.8019 -1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 1.8736 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 2.9818 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 1.2785 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -1.8278 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 5.4964 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -2.9242 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 4.5808 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 5.5767 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 0.8903 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 -1.7182 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -0.6995 4.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 -1.1112 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 -1.6760 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -0.2652 3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -1.9730 4.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -0.6086 5.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -2.8922 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 -1.9060 -3.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 -0.6917 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -1.1209 -3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 58 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 59 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 21 1 0 0 0 0 8 61 1 0 0 0 0 9 22 1 0 0 0 0 9 62 1 0 0 0 0 10 24 1 0 0 0 0 10 63 1 0 0 0 0 11 28 1 0 0 0 0 11 64 1 0 0 0 0 12 32 1 0 0 0 0 12 37 1 0 0 0 0 13 34 1 0 0 0 0 13 42 1 0 0 0 0 14 33 2 0 0 0 0 15 38 1 0 0 0 0 15 72 1 0 0 0 0 16 40 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 26 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 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 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 35 66 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 39 41 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-hydroxy-2,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one

4.2 InChl

InChI=1S/C27H32O16/c1-37-9-5-12-16(21(32)17-10(40-12)3-4-11(38-2)18(17)29)13(6-9)41-27-25(36)23(34)20(31)15(43-27)8-39-26-24(35)22(33)19(30)14(7-28)42-26/h3-6,14-15,19-20,22-31,33-36H,7-8H2,1-2H3/t14-,15+,19-,20+,22+,23-,24-,25+,26-,27+/m0/s1

4.3 InChlKey

MMZOSEKWRIIWQX-WUQGSZQMSA-N

4.4 Canonical SMILES

COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.3923 1 0 0
M  V30 2 O -10.3923 -3.16414e-15 0 0
M  V30 3 C -9.52628 -0.5 0 0
M  V30 4 C -8.66025 -4.41314e-15 0 0
M  V30 5 C -7.79423 -0.5 0 0
M  V30 6 C -7.79423 -1.5 0 0
M  V30 7 C -8.66025 -2 0 0
M  V30 8 C -9.52628 -1.5 0 0
M  V30 9 O -6.9282 -2 0 0
M  V30 10 C -6.06218 -1.5 0 0
M  V30 11 C -6.06218 -0.5 0 0
M  V30 12 C -6.9282 -5.66214e-15 0 0
M  V30 13 O -6.9282 1 0 0
M  V30 14 C -5.19615 -6.91114e-15 0 0
M  V30 15 C -4.33013 -0.5 0 0
M  V30 16 C -4.33013 -1.5 0 0
M  V30 17 C -5.19615 -2 0 0
M  V30 18 O -3.4641 -2 0 0
M  V30 19 C -2.59808 -1.5 0 0
M  V30 20 O -5.19615 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 -2.59808 1.5 0 0
M  V30 26 O -3.4641 1 0 0
M  V30 27 C -1.73205 1 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 C -1.05525e-15 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 2.30371e-15 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C 0.866025 -1.5 0 0
M  V30 36 O 1.73205 -2 0 0
M  V30 37 O 2.59808 -0.5 0 0
M  V30 38 O 2.59808 1.5 0 0
M  V30 39 O 0.866025 2.5 0 0
M  V30 40 O -1.73205 3 0 0
M  V30 41 O -3.4641 4 0 0
M  V30 42 O -5.19615 3 0 0
M  V30 43 O -8.66025 1 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 1 4 43
M  V30 7 1 5 12
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 9
M  V30 11 2 7 8
M  V30 12 1 9 10
M  V30 13 1 10 17
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 2 14 15
M  V30 19 1 14 20
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 42
M  V30 29 1 23 24
M  V30 30 1 23 41
M  V30 31 1 24 25
M  V30 32 1 24 40
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 29 34
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 1 30 39
M  V30 41 1 31 32
M  V30 42 1 31 38
M  V30 43 1 32 33
M  V30 44 1 32 37
M  V30 45 1 33 34
M  V30 46 1 33 35
M  V30 47 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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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