CAS号:119737-00-7-- - 3,5-Dimethoxy-1-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-9H-xanthen-9-one-科华智慧

1. 主信息

英文名:	3,5-Dimethoxy-1-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-9H-xanthen-9-one
中文名:	-
CAS编号:	119737-00-7
化学分子式：	C₂₆H₃₀O₁₄
化学分子量：	566.5 g/mol
SMILES：	COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)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 70 74 0 1 0 0 0 0 0999 V2000 -2.1261 -0.6651 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 2.0517 -0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 3.0905 -2.2458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 0.4787 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -2.3687 1.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4762 -0.8420 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -3.1157 2.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 5.5678 -0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 2.7821 1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 4.7663 -1.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -1.3660 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -4.5482 -2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.6111 2.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 -0.0824 -0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -0.1764 -0.7599 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3929 0.0721 0.3001 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6546 -1.1948 1.1148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3484 -1.8078 1.6197 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3188 -1.9263 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9550 1.1030 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 3.2776 -1.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6052 4.2725 -0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2005 3.9158 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7480 3.5802 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1061 2.6094 -1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -2.5317 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 -1.8220 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 -3.4481 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -2.0243 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -0.8480 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -3.6529 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 -2.9427 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 -0.1537 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -0.4537 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 0.7888 2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 0.1935 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 1.4322 2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 1.1351 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -5.2404 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 0.7048 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6684 -0.9075 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 0.8733 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 -1.9234 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -1.2154 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 -2.6644 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 1.5028 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 0.8647 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 3.6938 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 4.3015 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 4.7563 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 3.1399 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.6166 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 2.4942 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4822 1.3951 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -0.2146 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 -3.0277 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 5.7937 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 3.0153 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 4.5188 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -4.0033 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -3.1062 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.0345 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 2.1662 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 1.6415 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -5.8775 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -4.5524 -3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 -5.9034 -3.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 0.5906 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 1.7592 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 0.3553 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 17 1 0 0 0 0 6 55 1 0 0 0 0 7 18 1 0 0 0 0 7 56 1 0 0 0 0 8 22 1 0 0 0 0 8 57 1 0 0 0 0 9 23 1 0 0 0 0 9 58 1 0 0 0 0 10 24 1 0 0 0 0 10 59 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 39 1 0 0 0 0 13 30 2 0 0 0 0 14 36 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 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 25 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 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C26H30O14/c1-34-10-6-14-17(18(28)11-4-3-5-13(35-2)24(11)38-14)15(7-10)39-26-23(33)21(31)20(30)16(40-26)9-37-25-22(32)19(29)12(27)8-36-25/h3-7,12,16,19-23,25-27,29-33H,8-9H2,1-2H3/t12-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1

4.3 InChlKey

BDRRLCBWJFOSEC-MCETYVDQSA-N

4.4 Canonical SMILES

COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=CC=CC2=C1OC3=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](CO5)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 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 -0.5 0 0
M  V30 2 O 10.3923 6.21725e-15 0 0
M  V30 3 C 9.52628 -0.5 0 0
M  V30 4 C 9.52628 -1.5 0 0
M  V30 5 C 8.66025 -2 0 0
M  V30 6 C 7.79423 -1.5 0 0
M  V30 7 C 7.79423 -0.5 0 0
M  V30 8 C 8.66025 5.77316e-15 0 0
M  V30 9 O 8.66025 1 0 0
M  V30 10 C 7.79423 1.5 0 0
M  V30 11 C 6.9282 1 0 0
M  V30 12 C 6.9282 4.88498e-15 0 0
M  V30 13 O 6.06218 -0.5 0 0
M  V30 14 C 6.06218 1.5 0 0
M  V30 15 C 6.06218 2.5 0 0
M  V30 16 C 6.9282 3 0 0
M  V30 17 C 7.79423 2.5 0 0
M  V30 18 O 6.9282 4 0 0
M  V30 19 C 7.79423 4.5 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 1.11022e-16 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 -5.55112e-16 0 0
M  V30 33 C -0.866025 -0.5 0 0
M  V30 34 O -0 -0 0 0
M  V30 35 O -2.59808 -0.5 0 0
M  V30 36 O -2.59808 1.5 0 0
M  V30 37 O -0.866025 2.5 0 0
M  V30 38 O 1.73205 3 0 0
M  V30 39 O 3.4641 4 0 0
M  V30 40 O 5.19615 3 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 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 17
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 2 14 15
M  V30 18 1 14 20
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 20 21
M  V30 24 1 21 26
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 1 22 40
M  V30 28 1 23 24
M  V30 29 1 23 39
M  V30 30 1 24 25
M  V30 31 1 24 38
M  V30 32 1 25 26
M  V30 33 1 25 27
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 29 34
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 37
M  V30 40 1 31 32
M  V30 41 1 31 36
M  V30 42 1 32 33
M  V30 43 1 32 35
M  V30 44 1 33 34
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