CAS号:857859-82-6-远志咕吨酮Ⅺ - 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one-科华智慧

1. 主信息

英文名:	2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one
中文名:	远志咕吨酮Ⅺ
CAS编号:	857859-82-6
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)CO)O)O)OC5C(C(CO5)(CO)O)O)O)O
来源：	远志
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	5mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 2.5939 -1.4851 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 1.9791 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 -1.5655 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 -1.7365 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 0.5313 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -4.4173 -1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -4.5098 0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 -4.3927 -0.9538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 4.2949 0.5477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 0.1717 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 2.1496 -1.9633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 1.8707 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.0616 2.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 0.4998 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 1.7315 -1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -0.4490 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8216 -0.6050 0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7998 0.9090 0.5393 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6315 0.6258 0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9468 -2.3111 -0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0052 -3.6331 -0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1125 -3.3601 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9625 1.9066 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2548 -2.2276 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 1.1539 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -4.3107 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 3.1542 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 0.7677 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 1.7666 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.9989 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 1.9956 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.6111 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 0.6026 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 0.8890 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 1.5076 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 0.5488 1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 1.7889 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 0.8323 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 1.4512 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5812 -0.7966 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.5124 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -0.8110 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 0.9640 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 0.6527 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -2.7774 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -2.9390 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 1.9348 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -2.2057 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -1.6718 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -3.7513 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -5.3309 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 3.2083 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 3.1798 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -1.5919 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 0.5180 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -3.9186 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -5.1526 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 2.4728 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -4.8293 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 5.0765 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -0.0850 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 2.5545 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 0.0670 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 2.2713 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 2.1578 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4895 -0.9085 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 -1.5722 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8421 -0.9114 0.0396 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 18 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 54 1 0 0 0 0 5 19 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 26 1 0 0 0 0 8 59 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 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 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 28 2 0 0 0 0 25 29 1 0 0 0 0 26 50 1 0 0 0 0 26 51 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 58 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,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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)28)38-13-4-10(29)15(19(32)16(13)17(8)30)21-22(20(33)18(31)14(5-26)39-21)40-24-23(34)25(35,6-27)7-37-24/h2-4,14,18,20-24,26-29,31-35H,5-7H2,1H3/t14-,18-,20+,21+,22-,23+,24+,25-/m1/s1

4.3 InChlKey

GTRLQDJSEMBQNI-LYHRZCPZSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)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)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)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 10.4398 1.09326 0 0
M  V30 2 O 9.5738 1.59326 0 0
M  V30 3 C 8.70777 1.09326 0 0
M  V30 4 C 8.70777 0.0932634 0 0
M  V30 5 C 7.84175 -0.406737 0 0
M  V30 6 C 6.97572 0.0932634 0 0
M  V30 7 C 6.97572 1.09326 0 0
M  V30 8 C 7.84175 1.59326 0 0
M  V30 9 C 6.1097 1.59326 0 0
M  V30 10 O 6.1097 2.59326 0 0
M  V30 11 C 5.24367 1.09326 0 0
M  V30 12 C 5.24367 0.0932634 0 0
M  V30 13 O 6.1097 -0.406737 0 0
M  V30 14 C 4.37765 -0.406737 0 0
M  V30 15 C 3.51162 0.0932634 0 0
M  V30 16 C 3.51162 1.09326 0 0
M  V30 17 C 4.37765 1.59326 0 0
M  V30 18 O 4.37765 2.59326 0 0
M  V30 19 C 2.6456 1.59326 0 0
M  V30 20 C 1.77957 1.09326 0 0
M  V30 21 C 0.913545 1.59326 0 0
M  V30 22 C 0.913545 2.59326 0 0
M  V30 23 C 1.77957 3.09326 0 0
M  V30 24 O 2.6456 2.59326 0 0
M  V30 25 C 1.77957 4.09326 0 0
M  V30 26 O 0.913545 4.59326 0 0
M  V30 27 O 0.0475201 3.09326 0 0
M  V30 28 O 0.0475201 1.09326 0 0
M  V30 29 O 1.77957 0.0932634 0 0
M  V30 30 C 0.913545 -0.406737 0 0
M  V30 31 C 0.809017 -1.40126 0 0
M  V30 32 C -0.169131 -1.60917 0 0
M  V30 33 C -0.669131 -0.743145 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C -0.978148 -2.19696 0 0
M  V30 36 O -1.89169 -1.79022 0 0
M  V30 37 O -0.0646021 -2.60369 0 0
M  V30 38 O 1.55216 -2.07039 0 0
M  V30 39 O 2.6456 -0.406737 0 0
M  V30 40 O 9.5738 -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 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 29 30
M  V30 36 1 30 34
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 31 38
M  V30 40 1 32 33
M  V30 41 1 32 35
M  V30 42 1 32 37
M  V30 43 1 33 34
M  V30 44 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