CAS号:126105-12-2-赛门苷I - Siamenoside I-科华智慧

1. 主信息

英文名:	Siamenoside I
中文名:	赛门苷I
CAS编号:	126105-12-2
化学分子式：	C₅₄H₉₂O₂₄
化学分子量：	1125.3 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C
来源：	罗汉果
结构类型：	三萜类
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	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1824	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

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

4.2 InChl

InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,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-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1

4.3 InChlKey

XJIPREFALCDWRQ-UYQGGQRHSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)C)C

4.5 lsomeric SMILES

C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.46198 4.02438 0 0
M  V30 2 C -2.48383 3.81647 0 0
M  V30 3 C -1.8147 4.55961 0 0
M  V30 4 C -0.836552 4.3517 0 0
M  V30 5 C -0.527535 3.40065 0 0
M  V30 6 C 0.450613 3.19273 0 0
M  V30 7 C 1.19376 2.5236 0 0
M  V30 8 C 0.242701 2.21459 0 0
M  V30 9 O 1.11974 3.93588 0 0
M  V30 10 O -1.19667 2.6575 0 0
M  V30 11 C -0.887648 1.70644 0 0
M  V30 12 C -1.55678 0.9633 0 0
M  V30 13 C -1.24776 0.0122432 0 0
M  V30 14 C -0.269614 -0.195668 0 0
M  V30 15 C 0.399516 0.547476 0 0
M  V30 16 O 0.0904992 1.49853 0 0
M  V30 17 C 1.37766 0.339565 0 0
M  V30 18 O 1.68668 -0.611492 0 0
M  V30 19 C 1.01755 -1.35464 0 0
M  V30 20 C 0.0394025 -1.14672 0 0
M  V30 21 C -0.629728 -1.88987 0 0
M  V30 22 C -0.320711 -2.84093 0 0
M  V30 23 C 0.657437 -3.04884 0 0
M  V30 24 O 1.32657 -2.30569 0 0
M  V30 25 C 0.966454 -3.99989 0 0
M  V30 26 O 0.297323 -4.74304 0 0
M  V30 27 O -0.989842 -3.58407 0 0
M  V30 28 O -1.60788 -1.68196 0 0
M  V30 29 O -0.269614 -0.195668 0 0
M  V30 30 O 0.0394025 -1.14672 0 0
M  V30 31 O -1.91689 -0.730902 0 0
M  V30 32 O -2.53493 1.17121 0 0
M  V30 33 C -3.20406 0.428067 0 0
M  V30 34 C -4.1822 0.635978 0 0
M  V30 35 C -4.85134 -0.107167 0 0
M  V30 36 C -4.54232 -1.05822 0 0
M  V30 37 C -3.56417 -1.26613 0 0
M  V30 38 O -2.89504 -0.52299 0 0
M  V30 39 C -3.25515 -2.21719 0 0
M  V30 40 O -3.92428 -2.96034 0 0
M  V30 41 O -5.21145 -1.80137 0 0
M  V30 42 O -5.82948 0.100745 0 0
M  V30 43 O -4.49122 1.58703 0 0
M  V30 44 C -2.17481 2.86541 0 0
M  V30 45 C -2.7626 2.0564 0 0
M  V30 46 C -2.17481 1.24738 0 0
M  V30 47 C -1.22376 1.5564 0 0
M  V30 48 C -1.22376 2.5564 0 0
M  V30 49 C -0.357731 3.0564 0 0
M  V30 50 C 0.508294 2.5564 0 0
M  V30 51 C 0.508294 1.5564 0 0
M  V30 52 C -0.357731 1.0564 0 0
M  V30 53 C -0.357731 0.0563958 0 0
M  V30 54 C 0.508294 -0.443604 0 0
M  V30 55 C 1.37432 0.0563958 0 0
M  V30 56 C 1.37432 1.0564 0 0
M  V30 57 C 2.24035 1.5564 0 0
M  V30 58 C 3.10637 1.0564 0 0
M  V30 59 C 3.10637 0.0563958 0 0
M  V30 60 C 2.24035 -0.443604 0 0
M  V30 61 C 2.74035 -1.30963 0 0
M  V30 62 C 1.74035 -1.30963 0 0
M  V30 63 O 3.9724 -0.443604 0 0
M  V30 64 C 3.9724 -1.4436 0 0
M  V30 65 C 3.10637 -1.9436 0 0
M  V30 66 C 3.10637 -2.9436 0 0
M  V30 67 C 3.9724 -3.4436 0 0
M  V30 68 C 4.83842 -2.9436 0 0
M  V30 69 O 4.83842 -1.9436 0 0
M  V30 70 C 5.70445 -3.4436 0 0
M  V30 71 O 5.70445 -4.4436 0 0
M  V30 72 O 3.9724 -4.4436 0 0
M  V30 73 O 2.24035 -3.4436 0 0
M  V30 74 O 2.24035 -1.4436 0 0
M  V30 75 C 1.37432 2.0564 0 0
M  V30 76 O 1.37432 3.0564 0 0
M  V30 77 C -0.81702 3.46994 0 0
M  V30 78 C -0.81702 0.64285 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 44
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 32
M  V30 16 1 13 14
M  V30 17 1 13 31
M  V30 18 1 14 15
M  V30 19 1 14 30
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 32 33
M  V30 36 1 33 38
M  V30 37 1 33 34
M  V30 38 1 34 35
M  V30 39 1 34 43
M  V30 40 1 35 36
M  V30 41 1 35 42
M  V30 42 1 36 37
M  V30 43 1 36 41
M  V30 44 1 37 38
M  V30 45 1 37 39
M  V30 46 1 39 40
M  V30 47 1 44 48
M  V30 48 1 44 45
M  V30 49 1 45 46
M  V30 50 1 46 47
M  V30 51 1 47 52
M  V30 52 1 47 48
M  V30 53 1 47 78
M  V30 54 1 48 49
M  V30 55 1 48 77
M  V30 56 1 49 50
M  V30 57 1 50 51
M  V30 58 1 50 76
M  V30 59 1 51 56
M  V30 60 1 51 52
M  V30 61 1 51 75
M  V30 62 1 52 53
M  V30 63 1 53 54
M  V30 64 2 54 55
M  V30 65 1 55 60
M  V30 66 1 55 56
M  V30 67 1 56 57
M  V30 68 1 57 58
M  V30 69 1 58 59
M  V30 70 1 59 60
M  V30 71 1 59 63
M  V30 72 1 60 61
M  V30 73 1 60 62
M  V30 74 1 63 64
M  V30 75 1 64 69
M  V30 76 1 64 65
M  V30 77 1 65 66
M  V30 78 1 65 74
M  V30 79 1 66 67
M  V30 80 1 66 73
M  V30 81 1 67 68
M  V30 82 1 67 72
M  V30 83 1 68 69
M  V30 84 1 68 70
M  V30 85 1 70 71
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)

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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