CAS号:1793003-47-0-11-脱氧罗汉果苷IIIE

1. 主信息

英文名:	CID 137918167
中文名:	11-脱氧罗汉果苷IIIE
CAS编号:	1793003-47-0
化学分子式：	C₄₈H₈₂O₁₈
化学分子量：	947.2 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CCC5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
来源：	合成化合物
结构类型：	-
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
科华智慧	5mg	98%	2688	2-8℃	现货	-
科华智慧	10mg	98%	4568	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

(2R,3R,4S,5S,6R)-2-[[17-[5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H82O18/c1-22(9-13-31(45(4,5)60)65-43-40(37(57)34(54)28(21-51)63-43)66-42-39(59)36(56)33(53)27(20-50)62-42)23-15-16-48(8)29-12-10-24-25(46(29,6)17-18-47(23,48)7)11-14-30(44(24,2)3)64-41-38(58)35(55)32(52)26(19-49)61-41/h10,22-23,25-43,49-60H,9,11-21H2,1-8H3/t22?,23?,25?,26-,27-,28-,29?,30?,31?,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46?,47?,48?/m1/s1

4.3 InChlKey

VBXCGAFICHYWFL-IFXIQZSYSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CCC5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)C)C

4.5 lsomeric SMILES

CC(CCC(C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3CCC4(C3(CCC5(C4CC=C6C5CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.74592 0.931247 0 0
M  V30 2 C -4.76777 0.723335 0 0
M  V30 3 C -4.09864 1.46648 0 0
M  V30 4 C -3.1205 1.25857 0 0
M  V30 5 C -2.45136 2.00171 0 0
M  V30 6 C -2.76038 2.95277 0 0
M  V30 7 C -2.55247 3.93092 0 0
M  V30 8 C -1.80933 3.26179 0 0
M  V30 9 O -3.73853 3.16068 0 0
M  V30 10 O -1.47322 1.7938 0 0
M  V30 11 C -0.804086 2.53695 0 0
M  V30 12 C 0.174061 2.32903 0 0
M  V30 13 C 0.843192 3.07218 0 0
M  V30 14 C 0.534175 4.02324 0 0
M  V30 15 C -0.443973 4.23115 0 0
M  V30 16 O -1.1131 3.488 0 0
M  V30 17 C -0.75299 5.1822 0 0
M  V30 18 O -0.0838592 5.92535 0 0
M  V30 19 O 1.20331 4.76638 0 0
M  V30 20 O 1.82134 2.86427 0 0
M  V30 21 O 0.483078 1.37798 0 0
M  V30 22 C 1.46123 1.17007 0 0
M  V30 23 C 1.77024 0.21901 0 0
M  V30 24 C 2.74839 0.0110984 0 0
M  V30 25 C 3.41752 0.754243 0 0
M  V30 26 C 3.1085 1.7053 0 0
M  V30 27 O 2.13036 1.91321 0 0
M  V30 28 C 3.77763 2.44844 0 0
M  V30 29 O 3.46862 3.3995 0 0
M  V30 30 O 4.39567 0.546332 0 0
M  V30 31 O 3.05741 -0.939958 0 0
M  V30 32 O 1.10111 -0.524135 0 0
M  V30 33 C -4.45876 -0.227721 0 0
M  V30 34 C -5.04654 -1.03674 0 0
M  V30 35 C -4.45876 -1.84576 0 0
M  V30 36 C -3.5077 -1.53674 0 0
M  V30 37 C -3.5077 -0.536738 0 0
M  V30 38 C -2.64167 -0.0367381 0 0
M  V30 39 C -1.77565 -0.536738 0 0
M  V30 40 C -1.77565 -1.53674 0 0
M  V30 41 C -2.64167 -2.03674 0 0
M  V30 42 C -2.64167 -3.03674 0 0
M  V30 43 C -1.77565 -3.53674 0 0
M  V30 44 C -0.909624 -3.03674 0 0
M  V30 45 C -0.909624 -2.03674 0 0
M  V30 46 C -0.0435984 -1.53674 0 0
M  V30 47 C 0.822427 -2.03674 0 0
M  V30 48 C 0.822427 -3.03674 0 0
M  V30 49 C -0.0435984 -3.53674 0 0
M  V30 50 C 0.456402 -4.40276 0 0
M  V30 51 C -0.543598 -4.40276 0 0
M  V30 52 O 1.68845 -3.53674 0 0
M  V30 53 C 2.55448 -3.03674 0 0
M  V30 54 C 3.4205 -3.53674 0 0
M  V30 55 C 4.28653 -3.03674 0 0
M  V30 56 C 4.28653 -2.03674 0 0
M  V30 57 C 3.4205 -1.53674 0 0
M  V30 58 O 2.55448 -2.03674 0 0
M  V30 59 C 3.4205 -0.536738 0 0
M  V30 60 O 2.55448 -0.0367381 0 0
M  V30 61 O 5.15255 -1.53674 0 0
M  V30 62 O 5.15255 -3.53674 0 0
M  V30 63 O 3.4205 -4.53674 0 0
M  V30 64 C -0.909624 -1.03674 0 0
M  V30 65 C -3.10096 0.376807 0 0
M  V30 66 C -3.10096 -2.45028 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 2 33
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 21 22
M  V30 24 1 22 27
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 23 32
M  V30 28 1 24 25
M  V30 29 1 24 31
M  V30 30 1 25 26
M  V30 31 1 25 30
M  V30 32 1 26 27
M  V30 33 1 26 28
M  V30 34 1 28 29
M  V30 35 1 33 37
M  V30 36 1 33 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 1 36 41
M  V30 40 1 36 37
M  V30 41 1 36 66
M  V30 42 1 37 38
M  V30 43 1 37 65
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 40 45
M  V30 47 1 40 41
M  V30 48 1 40 64
M  V30 49 1 41 42
M  V30 50 1 42 43
M  V30 51 2 43 44
M  V30 52 1 44 49
M  V30 53 1 44 45
M  V30 54 1 45 46
M  V30 55 1 46 47
M  V30 56 1 47 48
M  V30 57 1 48 49
M  V30 58 1 48 52
M  V30 59 1 49 50
M  V30 60 1 49 51
M  V30 61 1 52 53
M  V30 62 1 53 58
M  V30 63 1 53 54
M  V30 64 1 54 55
M  V30 65 1 54 63
M  V30 66 1 55 56
M  V30 67 1 55 62
M  V30 68 1 56 57
M  V30 69 1 56 61
M  V30 70 1 57 58
M  V30 71 1 57 59
M  V30 72 1 59 60
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