CAS号:173792-61-5-苦丁冬青苷D - CID 134715175-科华智慧

1. 主信息

英文名:	CID 134715175
中文名:	苦丁冬青苷D
CAS编号:	173792-61-5
化学分子式：	C₄₇H₇₂O₁₇
化学分子量：	909.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	kudinoside D

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%	1280	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4S,5R,8R,10S,13S,14R,19S)-19-hydroxy-10-[(2S,3R,4S,5R)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-15,17-dien-22-one

4.2 InChl

InChI=1S/C47H72O17/c1-21-28(50)30(52)32(54)37(59-21)63-35-34(62-38-33(55)31(53)29(51)24(19-48)60-38)23(49)20-58-39(35)61-27-12-13-42(4)25(41(27,2)3)11-14-44(6)26(42)10-9-22-36-46(8,57)45(7)16-18-47(36,40(56)64-45)17-15-43(22,44)5/h9-10,21,23-35,37-39,48-55,57H,11-20H2,1-8H3/t21-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,37-,38-,39-,42-,43+,44+,45?,46-,47-/m0/s1

4.3 InChlKey

ROLIIKCIEQNTMT-IKGXGZECSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C=CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=CC6=C7[C@](C8(CC[C@]7(CC[C@]65C)C(=O)O8)C)(C)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)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 64 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.73382 2.36459 0 0
M  V30 2 C -4.9147 2.8375 0 0
M  V30 3 C -4.9147 3.78334 0 0
M  V30 4 C -4.09558 4.25626 0 0
M  V30 5 C -3.27647 3.78334 0 0
M  V30 6 C -3.27647 2.8375 0 0
M  V30 7 O -4.09558 2.36459 0 0
M  V30 8 O -2.45735 2.36459 0 0
M  V30 9 C -2.45735 1.41875 0 0
M  V30 10 C -1.63823 0.945834 0 0
M  V30 11 C -1.63823 5.10297e-15 0 0
M  V30 12 C -2.45735 -0.472917 0 0
M  V30 13 O -3.27647 1.08063e-14 0 0
M  V30 14 C -3.27647 0.945834 0 0
M  V30 15 O -4.09558 1.41875 0 0
M  V30 16 C -4.9147 0.945834 0 0
M  V30 17 C -5.81482 1.46552 0 0
M  V30 18 C -6.71494 0.945834 0 0
M  V30 19 C -6.71494 -0.0935349 0 0
M  V30 20 C -5.81482 -0.61322 0 0
M  V30 21 C -4.9147 -0.0935349 0 0
M  V30 22 C -4.44178 -0.912652 0 0
M  V30 23 C -3.96887 -0.0935349 0 0
M  V30 24 C -5.81482 -1.65259 0 0
M  V30 25 C -6.71494 -2.17227 0 0
M  V30 26 C -7.61506 -1.65259 0 0
M  V30 27 C -7.61506 -0.61322 0 0
M  V30 28 C -8.51518 -0.0935349 0 0
M  V30 29 C -9.4153 -0.61322 0 0
M  V30 30 C -9.4153 -1.65259 0 0
M  V30 31 C -10.3154 -2.17227 0 0
M  V30 32 C -11.2155 -1.65249 0 0
M  V30 33 C -12.1157 -2.17197 0 0
M  V30 34 C -12.1158 -3.21152 0 0
M  V30 35 C -11.2158 -3.7313 0 0
M  V30 36 C -10.3154 -3.21164 0 0
M  V30 37 C -9.4153 -3.73133 0 0
M  V30 38 C -8.51518 -3.21164 0 0
M  V30 39 C -8.51518 -2.17227 0 0
M  V30 40 C -6.87695 -3.11811 0 0
M  V30 41 C -11.0506 -3.21159 0 0
M  V30 42 O -11.5546 -5.0919 0 0
M  V30 43 O -11.7482 -2.80867 0 0
M  V30 44 C -12.9586 -1.68516 0 0
M  V30 45 C -11.2153 -0.679145 0 0
M  V30 46 O -10.7289 -2.49551 0 0
M  V30 47 C -7.61506 -2.59842 0 0
M  V30 48 C -7.53406 0.379382 0 0
M  V30 49 O -0.819117 -0.472917 0 0
M  V30 50 O -0.819117 1.41875 0 0
M  V30 51 C 5.3281e-15 0.945834 0 0
M  V30 52 C 0.819117 1.41875 0 0
M  V30 53 C 1.63823 0.945834 0 0
M  V30 54 C 1.63823 -6.0035e-15 0 0
M  V30 55 C 0.819117 -0.472917 0 0
M  V30 56 O -0 -0 0 0
M  V30 57 C 0.819117 -1.41875 0 0
M  V30 58 O 1.63823 -1.89167 0 0
M  V30 59 O 2.45735 -0.472917 0 0
M  V30 60 O 2.45735 1.41875 0 0
M  V30 61 O 0.819117 2.36459 0 0
M  V30 62 O -2.45735 4.25626 0 0
M  V30 63 O -4.09558 5.20209 0 0
M  V30 64 O -5.73382 4.25626 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 64
M  V30 6 1 4 5
M  V30 7 1 4 63
M  V30 8 1 5 6
M  V30 9 1 5 62
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 50
M  V30 17 1 11 12
M  V30 18 1 11 49
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 27
M  V30 28 1 19 20
M  V30 29 1 19 48
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 24 25
M  V30 35 1 25 26
M  V30 36 1 26 39
M  V30 37 1 26 27
M  V30 38 1 26 47
M  V30 39 1 27 28
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 1 30 39
M  V30 43 2 30 31
M  V30 44 1 31 36
M  V30 45 1 31 32
M  V30 46 1 32 33
M  V30 47 1 32 45
M  V30 48 1 32 46
M  V30 49 1 33 43
M  V30 50 1 33 34
M  V30 51 1 33 44
M  V30 52 1 34 35
M  V30 53 1 35 36
M  V30 54 1 36 37
M  V30 55 1 36 41
M  V30 56 1 37 38
M  V30 57 1 38 39
M  V30 58 1 39 40
M  V30 59 2 41 42
M  V30 60 1 41 43
M  V30 61 1 50 51
M  V30 62 1 51 56
M  V30 63 1 51 52
M  V30 64 1 52 53
M  V30 65 1 52 61
M  V30 66 1 53 54
M  V30 67 1 53 60
M  V30 68 1 54 55
M  V30 69 1 54 59
M  V30 70 1 55 56
M  V30 71 1 55 57
M  V30 72 1 57 58
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
苦丁茶	Ilicis Cornutae Folium Immayuri	-
苦丁茶冬青	Kudincha Holly	Ilex kudingcha

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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