CAS号:88100-04-3-三七皂苷Fa - Notoginsenoside Fa-科华智慧

1. 主信息

英文名:	Notoginsenoside Fa
中文名:	三七皂苷Fa
CAS编号:	88100-04-3
化学分子式：	C₅₉H₁₀₀O₂₇
化学分子量：	1241.4 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
来源：	三七
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	20mg	HPLC≥98%	640	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

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

4.2 InChl

InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,9,11-23H2,1-8H3

4.3 InChlKey

HERICYNRBVMDFO-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.91135 -6.6318 0 0
M  V30 2 C 2.91135 -6.6318 0 0
M  V30 3 C 3.41135 -5.76578 0 0
M  V30 4 C 2.91135 -4.89975 0 0
M  V30 5 C 3.41135 -4.03373 0 0
M  V30 6 C 2.91135 -3.1677 0 0
M  V30 7 C 2.04533 -3.6677 0 0
M  V30 8 C 2.41135 -2.30168 0 0
M  V30 9 C 2.81809 -1.38813 0 0
M  V30 10 C 2.07495 -0.718999 0 0
M  V30 11 C 1.20892 -1.219 0 0
M  V30 12 C 1.41683 -2.19715 0 0
M  V30 13 C 0.673688 -2.86628 0 0
M  V30 14 C -0.277369 -2.55726 0 0
M  V30 15 C -0.48528 -1.57911 0 0
M  V30 16 C 0.257864 -0.909982 0 0
M  V30 17 C 0.0499527 0.0681651 0 0
M  V30 18 C -0.901104 0.377182 0 0
M  V30 19 C -1.64425 -0.291948 0 0
M  V30 20 C -1.43634 -1.2701 0 0
M  V30 21 C -2.17948 -1.93923 0 0
M  V30 22 C -3.13054 -1.63021 0 0
M  V30 23 C -3.33845 -0.652062 0 0
M  V30 24 C -2.59531 0.0170685 0 0
M  V30 25 C -3.26444 0.760213 0 0
M  V30 26 C -2.28629 0.968125 0 0
M  V30 27 O -4.28951 -0.343045 0 0
M  V30 28 C -4.49742 0.635102 0 0
M  V30 29 C -3.75427 1.30423 0 0
M  V30 30 C -3.96219 2.28238 0 0
M  V30 31 C -4.91324 2.5914 0 0
M  V30 32 C -5.65639 1.92227 0 0
M  V30 33 O -5.44847 0.944119 0 0
M  V30 34 C -6.60744 2.23128 0 0
M  V30 35 O -6.81535 3.20943 0 0
M  V30 36 O -5.12115 3.56955 0 0
M  V30 37 O -3.21904 2.95151 0 0
M  V30 38 O -2.80322 0.995216 0 0
M  V30 39 C -2.06007 1.66435 0 0
M  V30 40 C -1.10902 1.35533 0 0
M  V30 41 C -0.365871 2.02446 0 0
M  V30 42 C -0.573782 3.00261 0 0
M  V30 43 C -1.52484 3.31162 0 0
M  V30 44 O -2.26798 2.64249 0 0
M  V30 45 C -1.73275 4.28977 0 0
M  V30 46 O -0.989606 4.9589 0 0
M  V30 47 O 0.169362 3.67174 0 0
M  V30 48 O 0.585186 1.71544 0 0
M  V30 49 O -0.901104 0.377182 0 0
M  V30 50 C 0.0499527 0.0681651 0 0
M  V30 51 C 0.257864 -0.909982 0 0
M  V30 52 C 1.20892 -1.219 0 0
M  V30 53 C 1.95207 -0.549869 0 0
M  V30 54 C 1.74415 0.428279 0 0
M  V30 55 O 0.793098 0.737296 0 0
M  V30 56 O 2.90312 -0.858886 0 0
M  V30 57 O 1.41683 -2.19715 0 0
M  V30 58 O -0.48528 -1.57911 0 0
M  V30 59 C -1.22843 -2.24824 0 0
M  V30 60 C 1.00101 -0.240852 0 0
M  V30 61 O 0.8816 -3.84443 0 0
M  V30 62 C 0.621136 -0.409982 0 0
M  V30 63 O 3.77738 -2.6677 0 0
M  V30 64 C 3.77738 -1.6677 0 0
M  V30 65 C 4.64341 -1.1677 0 0
M  V30 66 C 4.64341 -0.167701 0 0
M  V30 67 C 3.77738 0.332299 0 0
M  V30 68 C 2.91135 -0.167701 0 0
M  V30 69 O 2.91135 -1.1677 0 0
M  V30 70 C 2.04533 0.332299 0 0
M  V30 71 O 2.04533 1.3323 0 0
M  V30 72 C 1.1793 1.8323 0 0
M  V30 73 C 1.1793 2.8323 0 0
M  V30 74 C 0.313278 3.3323 0 0
M  V30 75 C -0.552747 2.8323 0 0
M  V30 76 C -0.552747 1.8323 0 0
M  V30 77 O 0.313278 1.3323 0 0
M  V30 78 C -1.41877 1.3323 0 0
M  V30 79 O -2.2848 1.8323 0 0
M  V30 80 O -1.41877 3.3323 0 0
M  V30 81 O 0.313278 4.3323 0 0
M  V30 82 O 2.04533 3.3323 0 0
M  V30 83 O 3.77738 1.3323 0 0
M  V30 84 O 5.50943 0.332299 0 0
M  V30 85 O 5.50943 -1.6677 0 0
M  V30 86 C 3.41135 -7.49783 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 86
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 63
M  V30 10 1 8 12
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 11 62
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 61
M  V30 20 1 14 15
M  V30 21 1 15 20
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 60
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 59
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 27 28
M  V30 38 1 28 33
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 38
M  V30 42 1 30 31
M  V30 43 1 30 37
M  V30 44 1 31 32
M  V30 45 1 31 36
M  V30 46 1 32 33
M  V30 47 1 32 34
M  V30 48 1 34 35
M  V30 49 1 38 39
M  V30 50 1 39 44
M  V30 51 1 39 40
M  V30 52 1 40 41
M  V30 53 1 40 49
M  V30 54 1 41 42
M  V30 55 1 41 48
M  V30 56 1 42 43
M  V30 57 1 42 47
M  V30 58 1 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 49 50
M  V30 62 1 50 55
M  V30 63 1 50 51
M  V30 64 1 51 52
M  V30 65 1 51 58
M  V30 66 1 52 53
M  V30 67 1 52 57
M  V30 68 1 53 54
M  V30 69 1 53 56
M  V30 70 1 54 55
M  V30 71 1 63 64
M  V30 72 1 64 69
M  V30 73 1 64 65
M  V30 74 1 65 66
M  V30 75 1 65 85
M  V30 76 1 66 67
M  V30 77 1 66 84
M  V30 78 1 67 68
M  V30 79 1 67 83
M  V30 80 1 68 69
M  V30 81 1 68 70
M  V30 82 1 70 71
M  V30 83 1 71 72
M  V30 84 1 72 77
M  V30 85 1 72 73
M  V30 86 1 73 74
M  V30 87 1 73 82
M  V30 88 1 74 75
M  V30 89 1 74 81
M  V30 90 1 75 76
M  V30 91 1 75 80
M  V30 92 1 76 77
M  V30 93 1 76 78
M  V30 94 1 78 79
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
三七花	Notoginseng Flos	-
三七花蕾	Sanchi Buds	Panax pseudo-ginseng var. notoginseng [Syn. Panax
竹节三七	Japanese Ginseng	Panax pseudo - ginseng var. japonicus
竹节参	Pacis Japonici Rhizoma	-

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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