CAS号:35906-36-6-远志皂苷B - Senegin III-科华智慧

1. 主信息

英文名:	Senegin III
中文名:	远志皂苷B
CAS编号:	35906-36-6
化学分子式：	C₇₅H₁₁₂O₃₅
化学分子量：	1573.7 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O
来源：	远志
结构类型：	三萜类
其它名称或标识：	onjisaponin B

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	5mg	HPLC≥98%	960	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

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

4.2 InChl

InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1

4.3 InChlKey

QSTBHNPMHXYCII-KJCIHCEPSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)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](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 110 121 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.67663 0.968 0 0
M  V30 2 C -1.67663 1.936 0 0
M  V30 3 C -2.51494 2.42 0 0
M  V30 4 C -2.51494 3.388 0 0
M  V30 5 C -1.67663 3.872 0 0
M  V30 6 C -0.838313 3.388 0 0
M  V30 7 O -0.838313 2.42 0 0
M  V30 8 O 0.838313 4.356 0 0
M  V30 9 C 1.67663 3.872 0 0
M  V30 10 C 1.67663 2.904 0 0
M  V30 11 C 2.51494 2.42 0 0
M  V30 12 O 3.35325 2.904 0 0
M  V30 13 C 3.35325 3.872 0 0
M  V30 14 C 2.51494 4.356 0 0
M  V30 15 O 2.51494 5.324 0 0
M  V30 16 C 1.67663 5.808 0 0
M  V30 17 C 1.67663 6.776 0 0
M  V30 18 C 0.838313 7.26 0 0
M  V30 19 C 2.47999e-14 6.776 0 0
M  V30 20 C 2.00288e-14 5.808 0 0
M  V30 21 O 0.838313 5.324 0 0
M  V30 22 C -0.838313 5.324 0 0
M  V30 23 O -0.838313 7.26 0 0
M  V30 24 C -1.67663 6.776 0 0
M  V30 25 C -2.51494 7.26 0 0
M  V30 26 C -3.35325 6.776 0 0
M  V30 27 C -3.35325 5.808 0 0
M  V30 28 C -2.51494 5.324 0 0
M  V30 29 O -1.67663 5.808 0 0
M  V30 30 O -4.19156 5.324 0 0
M  V30 31 C -5.02988 5.808 0 0
M  V30 32 C -5.86819 5.324 0 0
M  V30 33 C -6.7065 5.808 0 0
M  V30 34 C -6.7065 6.776 0 0
M  V30 35 C -5.86819 7.26 0 0
M  V30 36 O -5.02988 6.776 0 0
M  V30 37 C -5.86819 8.228 0 0
M  V30 38 O -6.7065 8.712 0 0
M  V30 39 O -7.54481 7.26 0 0
M  V30 40 O -7.54481 5.324 0 0
M  V30 41 O -5.86819 4.356 0 0
M  V30 42 O -4.19156 7.26 0 0
M  V30 43 O -2.51494 8.228 0 0
M  V30 44 O 0.838313 8.228 0 0
M  V30 45 O 2.51494 7.26 0 0
M  V30 46 O 4.19156 4.356 0 0
M  V30 47 C 5.86819 3.388 0 0
M  V30 48 O 7.54481 4.356 0 0
M  V30 49 C 5.86819 2.42 0 0
M  V30 50 C 5.61765 1.48498 0 0
M  V30 51 C 6.30213 0.800504 0 0
M  V30 52 C 7.23715 1.05104 0 0
M  V30 53 C 7.48768 1.98606 0 0
M  V30 54 C 6.8032 2.67054 0 0
M  V30 55 C 7.05374 3.60555 0 0
M  V30 56 C 7.98876 3.85609 0 0
M  V30 57 C 8.23929 4.79111 0 0
M  V30 58 C 7.55481 5.47559 0 0
M  V30 59 C 6.6198 5.22505 0 0
M  V30 60 C 6.36926 4.29003 0 0
M  V30 61 C 5.43425 4.0395 0 0
M  V30 62 C 5.18371 3.10448 0 0
M  V30 63 C 5.0003 5.65899 0 0
M  V30 64 O 4.06529 5.40845 0 0
M  V30 65 C 5.93532 5.90953 0 0
M  V30 66 C 6.18586 6.84454 0 0
M  V30 67 C 7.12087 7.09508 0 0
M  V30 68 C 7.80535 6.4106 0 0
M  V30 69 C 8.74037 6.66114 0 0
M  V30 70 C 8.9909 7.59615 0 0
M  V30 71 C 8.30643 8.28063 0 0
M  V30 72 C 7.37141 8.0301 0 0
M  V30 73 C 6.43639 8.28063 0 0
M  V30 74 C 7.12087 8.96511 0 0
M  V30 75 O 6.18586 9.21565 0 0
M  V30 76 O 7.80535 9.64959 0 0
M  V30 77 O 8.55696 9.21565 0 0
M  V30 78 C 9.49198 9.46619 0 0
M  V30 79 C 9.74252 10.4012 0 0
M  V30 80 C 10.6775 10.6517 0 0
M  V30 81 C 11.362 9.96726 0 0
M  V30 82 C 11.1115 9.03224 0 0
M  V30 83 O 10.1765 8.78171 0 0
M  V30 84 C 11.796 8.34777 0 0
M  V30 85 O 12.731 8.5983 0 0
M  V30 86 O 12.297 10.2178 0 0
M  V30 87 O 10.9281 11.5868 0 0
M  V30 88 O 9.05804 11.0857 0 0
M  V30 89 O 9.92592 7.84669 0 0
M  V30 90 C 8.48983 5.72612 0 0
M  V30 91 C 5.68478 4.97451 0 0
M  V30 92 C 8.17216 0.800504 0 0
M  V30 93 C 7.48768 0.116025 0 0
M  V30 94 C 2.51494 1.452 0 0
M  V30 95 O 0.838313 2.42 0 0
M  V30 96 C 0.838313 1.452 0 0
M  V30 97 O 1.97685e-15 0.968 0 0
M  V30 98 C 1.67663 0.968 0 0
M  V30 99 C 1.67663 -2.87481e-15 0 0
M  V30 100 C 0.838313 -0.484 0 0
M  V30 101 C 0.838313 -1.452 0 0
M  V30 102 C -1.37444e-15 -1.936 0 0
M  V30 103 C -0.838313 -1.452 0 0
M  V30 104 C -0.838313 -0.484 0 0
M  V30 105 C 0 0 0 0
M  V30 106 O -1.67663 -1.936 0 0
M  V30 107 C -1.67663 -2.904 0 0
M  V30 108 O -1.67663 4.84 0 0
M  V30 109 O -3.35325 3.872 0 0
M  V30 110 O -3.35325 1.936 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 3 110
M  V30 6 1 4 5
M  V30 7 1 4 109
M  V30 8 1 5 6
M  V30 9 1 5 108
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 95
M  V30 17 1 11 12
M  V30 18 1 11 94
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 46
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 45
M  V30 28 1 18 19
M  V30 29 1 18 44
M  V30 30 1 19 20
M  V30 31 1 19 23
M  V30 32 1 20 21
M  V30 33 1 20 22
M  V30 34 1 23 24
M  V30 35 1 24 29
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 25 43
M  V30 39 1 26 27
M  V30 40 1 26 42
M  V30 41 1 27 28
M  V30 42 1 27 30
M  V30 43 1 28 29
M  V30 44 1 30 31
M  V30 45 1 31 36
M  V30 46 1 31 32
M  V30 47 1 32 33
M  V30 48 1 32 41
M  V30 49 1 33 34
M  V30 50 1 33 40
M  V30 51 1 34 35
M  V30 52 1 34 39
M  V30 53 1 35 36
M  V30 54 1 35 37
M  V30 55 1 37 38
M  V30 56 1 46 47
M  V30 57 2 47 48
M  V30 58 1 47 49
M  V30 59 1 49 54
M  V30 60 1 49 62
M  V30 61 1 49 50
M  V30 62 1 50 51
M  V30 63 1 51 52
M  V30 64 1 52 53
M  V30 65 1 52 92
M  V30 66 1 52 93
M  V30 67 1 53 54
M  V30 68 1 54 55
M  V30 69 1 55 60
M  V30 70 2 55 56
M  V30 71 1 56 57
M  V30 72 1 57 58
M  V30 73 1 58 68
M  V30 74 1 58 59
M  V30 75 1 59 60
M  V30 76 1 59 65
M  V30 77 1 59 91
M  V30 78 1 60 61
M  V30 79 1 60 63
M  V30 80 1 61 62
M  V30 81 1 63 64
M  V30 82 1 65 66
M  V30 83 1 66 67
M  V30 84 1 67 72
M  V30 85 1 67 68
M  V30 86 1 68 69
M  V30 87 1 68 90
M  V30 88 1 69 70
M  V30 89 1 70 71
M  V30 90 1 70 89
M  V30 91 1 71 72
M  V30 92 1 71 77
M  V30 93 1 72 73
M  V30 94 1 72 74
M  V30 95 2 74 75
M  V30 96 1 74 76
M  V30 97 1 77 78
M  V30 98 1 78 83
M  V30 99 1 78 79
M  V30 100 1 79 80
M  V30 101 1 79 88
M  V30 102 1 80 81
M  V30 103 1 80 87
M  V30 104 1 81 82
M  V30 105 1 81 86
M  V30 106 1 82 83
M  V30 107 1 82 84
M  V30 108 1 84 85
M  V30 109 1 95 96
M  V30 110 2 96 97
M  V30 111 1 96 98
M  V30 112 2 98 99
M  V30 113 1 99 100
M  V30 114 1 100 105
M  V30 115 2 100 101
M  V30 116 1 101 102
M  V30 117 2 102 103
M  V30 118 1 103 104
M  V30 119 1 103 106
M  V30 120 2 104 105
M  V30 121 1 106 107
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