CAS号:115810-21-4-牛奶藤糖苷A0 - Condurango glycoside A(sub 0)-科华智慧

1. 主信息

英文名:	Condurango glycoside A(sub 0)
中文名:	牛奶藤糖苷A0
CAS编号:	115810-21-4
化学分子式：	C₅₉H₈₈O₂₂
化学分子量：	1149.3 g/mol
SMILES：	CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
来源：	-
结构类型：	N/A
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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

[17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

4.2 InChl

InChI=1S/C59H88O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(75-32(5)62)54(58(36,59)7)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,29-31,34-40,42-56,60,64-68H,17-18,20-27H2,1-10H3/b19-16+

4.3 InChlKey

HZQLSCOFJKYUJZ-KNTRCKAVSA-N

4.4 Canonical SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC

4.5 lsomeric SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)C)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 81 89 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.794939 -2.48524 0 0
M  V30 2 C -0.69041 -1.49072 0 0
M  V30 3 C 0.223135 -1.08398 0 0
M  V30 4 C 0.327664 -0.0894623 0 0
M  V30 5 C -0.481353 0.498323 0 0
M  V30 6 C -1.3949 0.0915863 0 0
M  V30 7 O -1.49943 -0.902936 0 0
M  V30 8 O -2.20392 0.679372 0 0
M  V30 9 C -2.09939 1.67389 0 0
M  V30 10 C -2.9084 2.26168 0 0
M  V30 11 C -2.80388 3.2562 0 0
M  V30 12 C -1.89033 3.66294 0 0
M  V30 13 C -1.08131 3.07515 0 0
M  V30 14 C -1.18584 2.08063 0 0
M  V30 15 C -0.167768 3.48189 0 0
M  V30 16 C -0.0632395 4.47641 0 0
M  V30 17 C -0.872257 5.0642 0 0
M  V30 18 C -1.7858 4.65746 0 0
M  V30 19 C -2.59482 5.24524 0 0
M  V30 20 C -2.49029 6.23977 0 0
M  V30 21 C -1.57675 6.6465 0 0
M  V30 22 C -0.767728 6.05872 0 0
M  V30 23 C 0.041289 6.6465 0 0
M  V30 24 C -0.267728 7.59756 0 0
M  V30 25 C -1.26773 7.59756 0 0
M  V30 26 C -1.85551 8.40658 0 0
M  V30 27 O -2.85004 8.30205 0 0
M  V30 28 C -1.44878 9.32012 0 0
M  V30 29 O -0.267728 5.19269 0 0
M  V30 30 C -2.55489 6.85441 0 0
M  V30 31 O -3.29931 6.82755 0 0
M  V30 32 C -3.19478 7.82207 0 0
M  V30 33 O -4.0038 8.40986 0 0
M  V30 34 C -2.28123 8.22881 0 0
M  V30 35 C -2.17671 9.22333 0 0
M  V30 36 C -1.26316 9.63007 0 0
M  V30 37 C -0.454143 9.04228 0 0
M  V30 38 C 0.459403 9.44902 0 0
M  V30 39 C 0.563931 10.4435 0 0
M  V30 40 C -0.245086 11.0313 0 0
M  V30 41 C -1.15863 10.6246 0 0
M  V30 42 O -3.50836 4.83851 0 0
M  V30 43 C -4.31738 5.42629 0 0
M  V30 44 O -5.23093 5.01956 0 0
M  V30 45 C -4.21285 6.42081 0 0
M  V30 46 C -2.69935 4.25072 0 0
M  V30 47 O 1.24121 0.317274 0 0
M  V30 48 C 2.05023 -0.270511 0 0
M  V30 49 O 1.03215 -1.67177 0 0
M  V30 50 C 0.927624 -2.66629 0 0
M  V30 51 C 0.0140782 -3.07303 0 0
M  V30 52 C -0.0904502 -4.06755 0 0
M  V30 53 C 0.718567 -4.65534 0 0
M  V30 54 C 1.63211 -4.2486 0 0
M  V30 55 O 1.73664 -3.25408 0 0
M  V30 56 C 2.44113 -4.83638 0 0
M  V30 57 O 0.614038 -5.64986 0 0
M  V30 58 C 1.42306 -6.23764 0 0
M  V30 59 C 1.31853 -7.23216 0 0
M  V30 60 C 2.12754 -7.81995 0 0
M  V30 61 C 3.04109 -7.41321 0 0
M  V30 62 C 3.14562 -6.41869 0 0
M  V30 63 O 2.3366 -5.83091 0 0
M  V30 64 C 4.05916 -6.01195 0 0
M  V30 65 O 3.85011 -8.001 0 0
M  V30 66 C 3.74558 -8.99552 0 0
M  V30 67 C 2.83203 -9.40226 0 0
M  V30 68 C 2.7275 -10.3968 0 0
M  V30 69 C 3.53652 -10.9846 0 0
M  V30 70 C 4.45007 -10.5778 0 0
M  V30 71 O 4.55459 -9.58331 0 0
M  V30 72 C 5.25908 -11.1656 0 0
M  V30 73 O 5.15455 -12.1601 0 0
M  V30 74 O 3.43199 -11.9791 0 0
M  V30 75 O 1.81396 -10.8035 0 0
M  V30 76 O 2.02302 -8.81447 0 0
M  V30 77 O 2.02302 -8.81447 0 0
M  V30 78 C 2.83203 -9.40226 0 0
M  V30 79 O 0.404981 -7.6389 0 0
M  V30 80 O -1.004 -4.47429 0 0
M  V30 81 C -1.10852 -5.46881 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 49
M  V30 6 1 4 5
M  V30 7 1 4 47
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 18
M  V30 17 1 12 13
M  V30 18 1 12 46
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 17 22
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 42
M  V30 28 1 20 21
M  V30 29 1 20 31
M  V30 30 1 21 25
M  V30 31 1 21 22
M  V30 32 1 21 30
M  V30 33 1 22 23
M  V30 34 1 22 29
M  V30 35 1 23 24
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 26 28
M  V30 40 1 31 32
M  V30 41 2 32 33
M  V30 42 1 32 34
M  V30 43 2 34 35
M  V30 44 1 35 36
M  V30 45 1 36 41
M  V30 46 2 36 37
M  V30 47 1 37 38
M  V30 48 2 38 39
M  V30 49 1 39 40
M  V30 50 2 40 41
M  V30 51 1 42 43
M  V30 52 2 43 44
M  V30 53 1 43 45
M  V30 54 1 47 48
M  V30 55 1 49 50
M  V30 56 1 50 55
M  V30 57 1 50 51
M  V30 58 1 51 52
M  V30 59 1 52 53
M  V30 60 1 52 80
M  V30 61 1 53 54
M  V30 62 1 53 57
M  V30 63 1 54 55
M  V30 64 1 54 56
M  V30 65 1 57 58
M  V30 66 1 58 63
M  V30 67 1 58 59
M  V30 68 1 59 60
M  V30 69 1 59 79
M  V30 70 1 60 61
M  V30 71 1 60 77
M  V30 72 1 61 62
M  V30 73 1 61 65
M  V30 74 1 62 63
M  V30 75 1 62 64
M  V30 76 1 65 66
M  V30 77 1 66 71
M  V30 78 1 66 67
M  V30 79 1 67 68
M  V30 80 1 67 76
M  V30 81 1 68 69
M  V30 82 1 68 75
M  V30 83 1 69 70
M  V30 84 1 69 74
M  V30 85 1 70 71
M  V30 86 1 70 72
M  V30 87 1 72 73
M  V30 88 1 77 78
M  V30 89 1 80 81
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