CAS号:1004988-75-3-三七皂苷FP2 - Notoginsenoside FP2-科华智慧

1. 主信息

英文名:	Notoginsenoside FP2
中文名:	三七皂苷FP2
CAS编号:	1004988-75-3
化学分子式：	C₅₈H₉₈O₂₆
化学分子量：	1211.4 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(O9)CO)O)O)O)O)O)C
来源：	-
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	5mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2880	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-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]oxyoxane-3,4,5-triol

4.2 InChl

InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-76-49-45(73)39(67)30(21-61)77-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)37(65)28(19-59)78-52)83-53-48(43(71)38(66)29(20-60)79-53)82-50-44(72)36(64)27(63)22-75-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40+,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56+,57+,58-/m0/s1

4.3 InChlKey

FPMOROOPDIFSMA-HOJZLLFESA-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(O9)CO)O)O)O)O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 92 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.89681 -6.5784 0 0
M  V30 2 C 2.89681 -6.5784 0 0
M  V30 3 C 3.39681 -5.71238 0 0
M  V30 4 C 2.89681 -4.84635 0 0
M  V30 5 C 3.39681 -3.98033 0 0
M  V30 6 C 2.89681 -3.1143 0 0
M  V30 7 C 2.03079 -3.6143 0 0
M  V30 8 C 2.39681 -2.24828 0 0
M  V30 9 C 2.80355 -1.33473 0 0
M  V30 10 C 2.06041 -0.6656 0 0
M  V30 11 C 1.19438 -1.1656 0 0
M  V30 12 C 1.40229 -2.14375 0 0
M  V30 13 C 0.659147 -2.81288 0 0
M  V30 14 C -0.291909 -2.50386 0 0
M  V30 15 C -0.499821 -1.52571 0 0
M  V30 16 C 0.243324 -0.856583 0 0
M  V30 17 C 0.0354123 0.121565 0 0
M  V30 18 C -0.915644 0.430582 0 0
M  V30 19 C -1.65879 -0.238549 0 0
M  V30 20 C -1.45088 -1.2167 0 0
M  V30 21 C -2.19402 -1.88583 0 0
M  V30 22 C -3.14508 -1.57681 0 0
M  V30 23 C -3.35299 -0.598663 0 0
M  V30 24 C -2.60985 0.0704681 0 0
M  V30 25 C -3.27898 0.813613 0 0
M  V30 26 C -2.30083 1.02152 0 0
M  V30 27 O -4.30405 -0.289646 0 0
M  V30 28 C -4.51196 0.688502 0 0
M  V30 29 C -3.76881 1.35763 0 0
M  V30 30 C -3.97673 2.33578 0 0
M  V30 31 C -4.92778 2.6448 0 0
M  V30 32 C -5.67093 1.97567 0 0
M  V30 33 O -5.46302 0.997519 0 0
M  V30 34 C -6.62198 2.28468 0 0
M  V30 35 O -6.82989 3.26283 0 0
M  V30 36 O -5.13569 3.62294 0 0
M  V30 37 O -3.23358 3.00491 0 0
M  V30 38 O -2.81776 1.04862 0 0
M  V30 39 C -2.07461 1.71775 0 0
M  V30 40 C -1.12356 1.40873 0 0
M  V30 41 C -0.380411 2.07786 0 0
M  V30 42 C -0.588323 3.05601 0 0
M  V30 43 C -1.53938 3.36502 0 0
M  V30 44 O -2.28252 2.69589 0 0
M  V30 45 C -1.74729 4.34317 0 0
M  V30 46 O -1.00415 5.0123 0 0
M  V30 47 O 0.154822 3.72514 0 0
M  V30 48 O 0.570645 1.76884 0 0
M  V30 49 O -0.915644 0.430582 0 0
M  V30 50 C 0.0354123 0.121565 0 0
M  V30 51 C 0.243324 -0.856583 0 0
M  V30 52 C 1.19438 -1.1656 0 0
M  V30 53 C 1.93753 -0.496469 0 0
M  V30 54 C 1.72961 0.481678 0 0
M  V30 55 O 0.778557 0.790695 0 0
M  V30 56 O 2.88858 -0.805486 0 0
M  V30 57 O 1.40229 -2.14375 0 0
M  V30 58 O -0.499821 -1.52571 0 0
M  V30 59 C -1.24297 -2.19484 0 0
M  V30 60 C 0.986469 -0.187452 0 0
M  V30 61 O 0.867059 -3.79103 0 0
M  V30 62 C 0.606595 -0.356583 0 0
M  V30 63 O 3.76284 -2.6143 0 0
M  V30 64 C 3.76284 -1.6143 0 0
M  V30 65 C 4.62886 -1.1143 0 0
M  V30 66 C 4.62886 -0.114301 0 0
M  V30 67 C 3.76284 0.385699 0 0
M  V30 68 C 2.89681 -0.114301 0 0
M  V30 69 O 2.89681 -1.1143 0 0
M  V30 70 C 2.03079 0.385699 0 0
M  V30 71 O 2.03079 1.3857 0 0
M  V30 72 C 1.16476 1.8857 0 0
M  V30 73 C 1.06023 2.88022 0 0
M  V30 74 C 0.0820872 3.08813 0 0
M  V30 75 C -0.417913 2.22211 0 0
M  V30 76 O 0.251218 1.47896 0 0
M  V30 77 C -1.41243 2.11758 0 0
M  V30 78 O -2.00022 2.9266 0 0
M  V30 79 O -0.324649 4.00168 0 0
M  V30 80 O 1.80338 3.54935 0 0
M  V30 81 O 3.76284 1.3857 0 0
M  V30 82 O 5.49489 0.385699 0 0
M  V30 83 O 5.49489 -1.6143 0 0
M  V30 84 C 3.39681 -7.44443 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 84
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 83
M  V30 76 1 66 67
M  V30 77 1 66 82
M  V30 78 1 67 68
M  V30 79 1 67 81
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 76
M  V30 85 1 72 73
M  V30 86 1 73 74
M  V30 87 1 73 80
M  V30 88 1 74 75
M  V30 89 1 74 79
M  V30 90 1 75 76
M  V30 91 1 75 77
M  V30 92 1 77 78
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型