CAS号:1346652-41-2-商陆皂苷T - Esculentoside T-科华智慧

1. 主信息

英文名:	Esculentoside T
中文名:	商陆皂苷T
CAS编号:	1346652-41-2
化学分子式：	C₄₂H₆₆O₁₅
化学分子量：	811.0 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC
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	20mg	HPLC≥98%	480	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

2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

4.2 InChl

InChI=1S/C42H66O15/c1-37(35(51)53-6)13-15-42(36(52)57-34-32(50)30(48)29(47)24(18-43)55-34)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(56-33-31(49)28(46)23(45)19-54-33)39(3,20-44)25(38)9-12-41(26,40)5/h7,22-34,43-50H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

4.3 InChlKey

FAIBCUGVQRXPOI-CMHRVVLOSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC

4.5 lsomeric SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 63 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.10603 2.66481 0 0
M  V30 2 C -3.40998 1.96875 0 0
M  V30 3 C -2.55748 1.47656 0 0
M  V30 4 C -2.55748 0.492188 0 0
M  V30 5 C -3.40998 3.06005e-15 0 0
M  V30 6 C -3.40998 -0.984375 0 0
M  V30 7 C -4.26247 -1.47656 0 0
M  V30 8 C -5.11496 -0.984375 0 0
M  V30 9 C -5.11496 3.06005e-15 0 0
M  V30 10 C -5.96746 0.492188 0 0
M  V30 11 C -6.81995 3.93435e-15 0 0
M  V30 12 C -6.81995 -0.984375 0 0
M  V30 13 C -5.96746 -1.47656 0 0
M  V30 14 C -5.96746 -2.46094 0 0
M  V30 15 C -6.81995 -2.95312 0 0
M  V30 16 C -7.67244 -2.46094 0 0
M  V30 17 C -7.67244 -1.47656 0 0
M  V30 18 C -8.52494 -0.984375 0 0
M  V30 19 C -9.37743 -1.47656 0 0
M  V30 20 C -9.37743 -2.46094 0 0
M  V30 21 C -8.52494 -2.95312 0 0
M  V30 22 C -9.01713 -3.80562 0 0
M  V30 23 C -8.03275 -3.80562 0 0
M  V30 24 O -8.52494 -4.65811 0 0
M  V30 25 O -10.2299 -2.95312 0 0
M  V30 26 C -10.2299 -3.9375 0 0
M  V30 27 C -9.37743 -4.42969 0 0
M  V30 28 C -9.37743 -5.41406 0 0
M  V30 29 C -10.2299 -5.90625 0 0
M  V30 30 C -11.0824 -5.41406 0 0
M  V30 31 O -11.0824 -4.42969 0 0
M  V30 32 O -10.2299 -6.89062 0 0
M  V30 33 O -8.52494 -5.90625 0 0
M  V30 34 O -8.52494 -3.9375 0 0
M  V30 35 C -7.67244 -0.492187 0 0
M  V30 36 C -4.26247 -2.46094 0 0
M  V30 37 C -4.26247 0.492188 0 0
M  V30 38 C -4.26247 1.47656 0 0
M  V30 39 C -5.11496 -1.96875 0 0
M  V30 40 C -2.55748 -0.492187 0 0
M  V30 41 O -2.55748 -1.47656 0 0
M  V30 42 O -1.70499 2.18575e-15 0 0
M  V30 43 C -0.852494 -0.492187 0 0
M  V30 44 C -0.852494 -1.47656 0 0
M  V30 45 C -1.85789e-15 -1.96875 0 0
M  V30 46 C 0.852494 -1.47656 0 0
M  V30 47 C 0.852494 -0.492188 0 0
M  V30 48 O 0 -0 0 0
M  V30 49 C 1.70499 -2.6229e-15 0 0
M  V30 50 O 2.55748 -0.492188 0 0
M  V30 51 O 1.70499 -1.96875 0 0
M  V30 52 O -3.06005e-15 -2.95312 0 0
M  V30 53 O -1.70499 -1.96875 0 0
M  V30 54 C -2.50053 2.34545 0 0
M  V30 55 O -1.71957 1.7462 0 0
M  V30 56 O -2.37204 3.32141 0 0
M  V30 57 C -1.4626 3.69811 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 38
M  V30 3 1 2 3
M  V30 4 1 2 54
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 37
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 39
M  V30 15 2 9 10
M  V30 16 1 9 37
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 36
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 35
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 34
M  V30 41 1 28 29
M  V30 42 1 28 33
M  V30 43 1 29 30
M  V30 44 1 29 32
M  V30 45 1 30 31
M  V30 46 1 37 38
M  V30 47 2 40 41
M  V30 48 1 40 42
M  V30 49 1 42 43
M  V30 50 1 43 48
M  V30 51 1 43 44
M  V30 52 1 44 45
M  V30 53 1 44 53
M  V30 54 1 45 46
M  V30 55 1 45 52
M  V30 56 1 46 47
M  V30 57 1 46 51
M  V30 58 1 47 48
M  V30 59 1 47 49
M  V30 60 1 49 50
M  V30 61 2 54 55
M  V30 62 1 54 56
M  V30 63 1 56 57
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