CAS号:1444411-75-9-- - Kouitchenside G-科华智慧

1. 主信息

英文名:	Kouitchenside G
中文名:	-
CAS编号:	1444411-75-9
化学分子式：	C₂₇H₃₂O₁₅
化学分子量：	596.5 g/mol
SMILES：	COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)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 74 78 0 1 0 0 0 0 0999 V2000 2.3514 -0.4766 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 2.4427 1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 2.2771 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 1.3523 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -2.4281 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 -0.1288 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 5.0406 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -2.7210 -1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 6.0119 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 5.2272 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 1.7653 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -2.2842 0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -4.7199 2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -1.0997 -2.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 -1.5207 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 0.2803 0.7824 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4481 0.6712 -0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9985 -0.5671 -0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9108 4.2686 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8684 -1.4612 -1.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2460 5.1784 0.3051 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1427 3.1615 0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4739 4.3627 0.7101 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0933 3.2683 1.7101 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8235 -1.7116 -0.3798 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7396 1.5063 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 2.3673 2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.7556 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -2.3152 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -3.5643 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -2.6776 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -1.4618 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -3.9297 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -3.4873 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -1.0512 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -1.4871 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -0.2403 -2.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -1.1093 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 0.1338 -2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9932 -0.2995 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -5.1367 3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 -0.6811 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -0.3169 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 1.3573 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -1.1260 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 3.8382 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.0193 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 5.8551 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 3.5955 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 3.9334 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 3.7094 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.3129 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 2.1187 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 1.1675 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 2.9288 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 1.5662 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 0.7533 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.3540 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 5.4313 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -3.1308 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 5.4382 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 5.6131 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 1.2000 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -3.9136 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -3.7745 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 0.1077 -3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 0.7643 -3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 -0.0022 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -5.7493 3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -4.2839 3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -5.7728 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 -0.6538 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5722 -1.0988 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0166 0.3321 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 58 1 0 0 0 0 7 19 1 0 0 0 0 7 59 1 0 0 0 0 8 20 1 0 0 0 0 8 60 1 0 0 0 0 9 21 1 0 0 0 0 9 61 1 0 0 0 0 10 23 1 0 0 0 0 10 62 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 31 1 0 0 0 0 12 36 1 0 0 0 0 13 33 1 0 0 0 0 13 41 1 0 0 0 0 14 32 2 0 0 0 0 15 38 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 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 23 1 0 0 0 0 21 48 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 27 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 66 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one

4.2 InChl

InChI=1S/C27H32O15/c1-36-10-6-13-17(18(29)11-4-3-5-12(37-2)25(11)39-13)14(7-10)40-27-24(35)22(33)20(31)16(42-27)9-38-26-23(34)21(32)19(30)15(8-28)41-26/h3-7,15-16,19-24,26-28,30-35H,8-9H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

4.3 InChlKey

MWYPCJMHTQFUAQ-YCPAWSGYSA-N

4.4 Canonical SMILES

COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)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]([C@H](O5)CO)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 -0.5 0 0
M  V30 2 O 10.3923 2.66454e-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 2.66454e-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 1.33227e-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 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 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 42
M  V30 28 1 23 24
M  V30 29 1 23 41
M  V30 30 1 24 25
M  V30 31 1 24 40
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 39
M  V30 40 1 31 32
M  V30 41 1 31 38
M  V30 42 1 32 33
M  V30 43 1 32 37
M  V30 44 1 33 34
M  V30 45 1 33 35
M  V30 46 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