CAS号:11051-90-4-牛奶藤糖苷A - Condurango glycoside A-科华智慧

1. 主信息

英文名:	Condurango glycoside A
中文名:	牛奶藤糖苷A
CAS编号:	11051-90-4
化学分子式：	C₅₃H₇₈O₁₇
化学分子量：	987.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6C5C(C(C7(C6(CCC7C(=O)C)O)C)OC(=O)C=CC8=CC=CC=C8)OC(=O)C)C)C)C)O)OC)O
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)	购买	环境要求	货期	说明
科华智慧	10mg	-	4800	点击购买	2-8°C	现货	-

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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

[(3S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33?,34+,35-,36?,37+,38+,40+,41+,42?,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1

4.3 InChlKey

ZKWQLHAAXWFVPF-GAAJSAFMSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6C5C(C(C7(C6(CCC7C(=O)C)O)C)OC(=O)C=CC8=CC=CC=C8)OC(=O)C)C)C)C)O)OC)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5(C(C4)CCC6C5[C@@H]([C@H]([C@]7([C@@]6(CC[C@@H]7C(=O)C)O)C)OC(=O)/C=C/C8=CC=CC=C8)OC(=O)C)C)C)C)O)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 77 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.12694 -9.82256 0 0
M  V30 2 C 3.23147 -8.82803 0 0
M  V30 3 C 4.14502 -8.4213 0 0
M  V30 4 C 4.24955 -7.42678 0 0
M  V30 5 C 3.44053 -6.83899 0 0
M  V30 6 C 2.52698 -7.24573 0 0
M  V30 7 O 2.42245 -8.24025 0 0
M  V30 8 O 1.71797 -6.65794 0 0
M  V30 9 C 1.82249 -5.66342 0 0
M  V30 10 C 2.73604 -5.25668 0 0
M  V30 11 O 2.84057 -4.26216 0 0
M  V30 12 C 2.03155 -3.67438 0 0
M  V30 13 C 1.11801 -4.08111 0 0
M  V30 14 C 1.01348 -5.07563 0 0
M  V30 15 O 0.0999322 -5.48237 0 0
M  V30 16 C -0.00459623 -6.47689 0 0
M  V30 17 O 2.13608 -2.67985 0 0
M  V30 18 C 1.32706 -2.09207 0 0
M  V30 19 C 1.43159 -1.09755 0 0
M  V30 20 O 0.622575 -0.509762 0 0
M  V30 21 C -0.290971 -0.916499 0 0
M  V30 22 C -0.395499 -1.91102 0 0
M  V30 23 C 0.413518 -2.49881 0 0
M  V30 24 O 0.308989 -3.49333 0 0
M  V30 25 C 1.11801 -4.08111 0 0
M  V30 26 O -1.09999 -0.328713 0 0
M  V30 27 C -0.995459 0.665809 0 0
M  V30 28 C -1.80448 1.25359 0 0
M  V30 29 C -1.69995 2.24812 0 0
M  V30 30 C -0.786403 2.65485 0 0
M  V30 31 C 0.0226145 2.06707 0 0
M  V30 32 C -0.081914 1.07255 0 0
M  V30 33 C 0.93616 2.4738 0 0
M  V30 34 C 1.04069 3.46833 0 0
M  V30 35 C 0.231671 4.05611 0 0
M  V30 36 C -0.681874 3.64937 0 0
M  V30 37 C -1.49089 4.23716 0 0
M  V30 38 C -1.38636 5.23168 0 0
M  V30 39 C -0.472817 5.63842 0 0
M  V30 40 C 0.3362 5.05063 0 0
M  V30 41 C 1.14522 5.63842 0 0
M  V30 42 C 0.8362 6.58947 0 0
M  V30 43 C -0.1638 6.58947 0 0
M  V30 44 C -0.751585 7.39849 0 0
M  V30 45 O -1.74611 7.29396 0 0
M  V30 46 C -0.344849 8.31204 0 0
M  V30 47 O 0.8362 4.18461 0 0
M  V30 48 C -1.45096 5.84633 0 0
M  V30 49 O -2.19538 5.81947 0 0
M  V30 50 C -3.10893 5.41273 0 0
M  V30 51 O -3.21345 4.41821 0 0
M  V30 52 C -3.91794 6.00052 0 0
M  V30 53 C -4.83149 5.59378 0 0
M  V30 54 C -4.93602 4.59926 0 0
M  V30 55 C -5.84956 4.19252 0 0
M  V30 56 C -5.95409 3.198 0 0
M  V30 57 C -5.14507 2.61021 0 0
M  V30 58 C -4.23153 3.01695 0 0
M  V30 59 C -4.127 4.01147 0 0
M  V30 60 O -2.40444 3.83042 0 0
M  V30 61 C -2.50896 2.8359 0 0
M  V30 62 O -1.69995 2.24812 0 0
M  V30 63 C -3.42251 2.42916 0 0
M  V30 64 C -1.59542 3.24264 0 0
M  V30 65 C 2.34514 -0.690811 0 0
M  V30 66 C 3.54506 -5.84447 0 0
M  V30 67 O 3.54506 -5.84447 0 0
M  V30 68 O 5.16309 -7.02004 0 0
M  V30 69 C 5.97211 -7.60782 0 0
M  V30 70 O 4.95403 -9.00908 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 70
M  V30 6 1 4 5
M  V30 7 1 4 68
M  V30 8 1 5 6
M  V30 9 1 5 67
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 66
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 65
M  V30 28 1 20 21
M  V30 29 1 21 22
M  V30 30 1 21 26
M  V30 31 1 22 23
M  V30 32 1 23 24
M  V30 33 1 24 25
M  V30 34 1 26 27
M  V30 35 1 27 32
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 30 36
M  V30 40 1 30 31
M  V30 41 1 30 64
M  V30 42 1 31 32
M  V30 43 1 31 33
M  V30 44 1 33 34
M  V30 45 1 34 35
M  V30 46 1 35 40
M  V30 47 1 35 36
M  V30 48 1 36 37
M  V30 49 1 37 38
M  V30 50 1 37 60
M  V30 51 1 38 39
M  V30 52 1 38 49
M  V30 53 1 39 43
M  V30 54 1 39 40
M  V30 55 1 39 48
M  V30 56 1 40 41
M  V30 57 1 40 47
M  V30 58 1 41 42
M  V30 59 1 42 43
M  V30 60 1 43 44
M  V30 61 2 44 45
M  V30 62 1 44 46
M  V30 63 1 49 50
M  V30 64 2 50 51
M  V30 65 1 50 52
M  V30 66 2 52 53
M  V30 67 1 53 54
M  V30 68 1 54 59
M  V30 69 2 54 55
M  V30 70 1 55 56
M  V30 71 2 56 57
M  V30 72 1 57 58
M  V30 73 2 58 59
M  V30 74 1 60 61
M  V30 75 2 61 62
M  V30 76 1 61 63
M  V30 77 1 68 69
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