CAS号:162857-78-5-远志口山酮III - 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one-科华智慧

1. 主信息

英文名:	2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one
中文名:	远志口山酮III
CAS编号:	162857-78-5
化学分子式：	C₂₅H₂₈O₁₅
化学分子量：	568.5 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(CO5)(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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	560	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 68 72 0 1 0 0 0 0 0999 V2000 1.8934 -1.2453 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.2930 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 1.4761 1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -3.7867 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -4.3267 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -3.7237 -1.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 2.5293 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 0.9016 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 3.7896 -1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -2.6117 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 0.5987 -0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 1.7496 -0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -1.8857 1.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7593 0.7511 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9559 3.1850 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 -2.0716 1.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4166 -2.9135 -0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2359 -3.7426 -0.7138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9897 -2.8749 -0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7278 -2.0007 0.3258 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3762 2.7452 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8547 1.4917 -0.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5324 0.5946 0.7388 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1402 -1.1537 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 2.8356 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -1.0195 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 3.9842 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -1.3736 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 0.2393 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -0.4595 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 1.1488 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 0.8001 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.8049 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.2256 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 1.4453 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 -0.0104 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 2.4377 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4458 0.9849 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0428 2.2067 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5484 0.1771 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -2.7187 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -2.2844 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -4.5764 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -2.2645 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -2.6259 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 1.7021 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 0.0116 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.7294 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 -0.5532 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 3.3618 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 3.2981 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 4.1860 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7116 4.8593 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -3.2534 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -4.8295 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -4.2724 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 1.8303 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 1.5613 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 2.1289 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 4.5961 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -2.7383 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.1793 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 -0.9577 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 3.3891 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 3.9582 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5705 0.0600 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5668 0.8321 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1609 -0.8089 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 54 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 19 1 0 0 0 0 6 56 1 0 0 0 0 7 21 1 0 0 0 0 7 57 1 0 0 0 0 8 22 1 0 0 0 0 8 58 1 0 0 0 0 9 27 1 0 0 0 0 9 60 1 0 0 0 0 10 28 1 0 0 0 0 10 61 1 0 0 0 0 11 29 1 0 0 0 0 11 62 1 0 0 0 0 12 32 1 0 0 0 0 12 35 1 0 0 0 0 13 33 2 0 0 0 0 14 38 1 0 0 0 0 14 40 1 0 0 0 0 15 39 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 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 32 1 0 0 0 0 31 59 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one

4.2 InChl

InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1

4.3 InChlKey

LLJUCXMVRPAONX-AYATVRNWSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(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 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.1719 1.09326 0 0
M  V30 2 O 11.3059 1.59326 0 0
M  V30 3 C 10.4398 1.09326 0 0
M  V30 4 C 10.4398 0.0932634 0 0
M  V30 5 C 9.5738 -0.406737 0 0
M  V30 6 C 8.70777 0.0932634 0 0
M  V30 7 C 8.70777 1.09326 0 0
M  V30 8 C 9.5738 1.59326 0 0
M  V30 9 C 7.84175 1.59326 0 0
M  V30 10 O 7.84175 2.59326 0 0
M  V30 11 C 6.97572 1.09326 0 0
M  V30 12 C 6.97572 0.0932634 0 0
M  V30 13 O 7.84175 -0.406737 0 0
M  V30 14 C 6.1097 -0.406737 0 0
M  V30 15 C 5.24367 0.0932634 0 0
M  V30 16 C 5.24367 1.09326 0 0
M  V30 17 C 6.1097 1.59326 0 0
M  V30 18 O 6.1097 2.59326 0 0
M  V30 19 C 4.37765 1.59326 0 0
M  V30 20 C 4.37765 2.59326 0 0
M  V30 21 C 3.51162 3.09326 0 0
M  V30 22 C 2.6456 2.59326 0 0
M  V30 23 C 2.6456 1.59326 0 0
M  V30 24 O 3.51162 1.09326 0 0
M  V30 25 C 1.77957 1.09326 0 0
M  V30 26 O 1.77957 0.0932634 0 0
M  V30 27 C 0.913545 -0.406737 0 0
M  V30 28 C 0.809017 -1.40126 0 0
M  V30 29 C -0.169131 -1.60917 0 0
M  V30 30 C -0.669131 -0.743145 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 C -0.978148 -2.19696 0 0
M  V30 33 O -1.89169 -1.79022 0 0
M  V30 34 O -0.0646021 -2.60369 0 0
M  V30 35 O 1.55216 -2.07039 0 0
M  V30 36 O 1.77957 3.09326 0 0
M  V30 37 O 3.51162 4.09326 0 0
M  V30 38 O 5.24367 3.09326 0 0
M  V30 39 O 4.37765 -0.406737 0 0
M  V30 40 O 11.3059 -0.406737 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 40
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 39
M  V30 21 2 16 17
M  V30 22 1 16 19
M  V30 23 1 17 18
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 38
M  V30 28 1 21 22
M  V30 29 1 21 37
M  V30 30 1 22 23
M  V30 31 1 22 36
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 31
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 28 35
M  V30 40 1 29 30
M  V30 41 1 29 32
M  V30 42 1 29 34
M  V30 43 1 30 31
M  V30 44 1 32 33
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