CAS号:14356-59-3-柴胡皂苷元F - Saikogenin F-科华智慧

1. 主信息

英文名:	Saikogenin F
中文名:	柴胡皂苷元F
CAS编号:	14356-59-3
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	saikogenin F

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	5mg	HPLC≥98%	2304	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 82 87 0 1 0 0 0 0 0999 V2000 -2.1148 -0.6527 -1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -3.1002 0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 1.3709 0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 -0.4820 2.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -0.6652 0.2863 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8130 0.1983 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5253 -0.8729 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2448 0.5584 -0.3345 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8999 -0.8252 -0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1887 0.5649 -0.3485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7392 0.6034 -0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7386 -2.0012 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -1.8186 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4665 -0.3567 0.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3823 -1.8098 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -1.2062 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 1.3606 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -0.7350 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 1.3783 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.7860 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 0.0549 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 1.5435 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 1.6315 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -0.2865 0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4991 -1.5428 -1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 2.0463 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.7087 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 0.2613 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 1.2013 0.5183 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8033 2.1548 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 3.1083 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 1.3891 2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -1.0818 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 -0.9116 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 1.1505 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 0.9512 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -2.5146 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -2.7129 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -1.4475 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 0.0291 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -2.8432 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.5567 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -2.2844 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -0.7490 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 0.8285 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 2.3015 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -1.2066 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9447 -1.2982 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 2.1333 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -2.4212 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -2.2683 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 1.1448 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.1979 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 -0.2304 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 2.4474 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -1.9693 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.3895 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -0.8479 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 2.4091 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8877 2.7420 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 1.1204 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 0.7019 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 -0.8053 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.5948 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 0.7569 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.5491 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 2.0013 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 3.1860 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -3.6648 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -1.0174 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -2.1431 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 3.7827 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 3.3428 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5129 3.3339 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 2.0332 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 1.6042 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 0.3517 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7903 -0.9893 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 -1.9258 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -0.3246 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 2.3030 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -0.9724 3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 69 1 0 0 0 0 3 29 1 0 0 0 0 3 81 1 0 0 0 0 4 33 1 0 0 0 0 4 82 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol

4.2 InChl

InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1

4.3 InChlKey

IUBQSOTVBGNWDI-CUMBFETHSA-N

4.4 Canonical SMILES

CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)CO)O)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.13305 -0.668532 0 0
M  V30 2 C -0.410109 -0.183952 0 0
M  V30 3 C 0.150174 -0.188374 0 0
M  V30 4 C 0.502962 0.246916 0 0
M  V30 5 C 0.382599 0.794136 0 0
M  V30 6 C -7.21248e-06 1.58836 0 0
M  V30 7 O -0.859454 1.7845 0 0
M  V30 8 C -1.54855 1.23485 0 0
M  V30 9 C -0.657913 0.686576 0 0
M  V30 10 C -0.755983 0.256852 0 0
M  V30 11 C -2.31191 1.67558 0 0
M  V30 12 C -3.07527 1.23485 0 0
M  V30 13 C -3.07527 0.353403 0 0
M  V30 14 C -3.83863 -0.0873223 0 0
M  V30 15 C -4.60199 0.353403 0 0
M  V30 16 C -5.36535 -0.0873223 0 0
M  V30 17 C -5.36535 -0.968774 0 0
M  V30 18 C -4.60199 -1.4095 0 0
M  V30 19 C -3.83863 -0.968774 0 0
M  V30 20 C -3.07527 -1.4095 0 0
M  V30 21 C -2.31191 -0.968774 0 0
M  V30 22 C -2.31191 -0.0873223 0 0
M  V30 23 C -1.54855 0.353403 0 0
M  V30 24 C -0.859386 -0.19624 0 0
M  V30 25 C -0 -0 0 0
M  V30 26 O 0.524532 -0.657787 0 0
M  V30 27 C -1.54855 -0.487916 0 0
M  V30 28 C -0.804464 -0.957646 0 0
M  V30 29 C -5.03715 -2.16322 0 0
M  V30 30 C -4.16683 -2.16322 0 0
M  V30 31 O -4.60199 -2.91694 0 0
M  V30 32 O -6.11907 -1.40394 0 0
M  V30 33 C -3.83863 0.783001 0 0
M  V30 34 C -0.351921 -1.05233 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 10
M  V30 3 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 9
M  V30 8 1 5 25
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 23
M  V30 13 1 8 9
M  V30 14 1 8 11
M  V30 15 1 9 10
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 13 22
M  V30 19 1 13 14
M  V30 20 1 14 19
M  V30 21 1 14 15
M  V30 22 1 14 33
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 17 32
M  V30 27 1 18 19
M  V30 28 1 18 29
M  V30 29 1 18 30
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 22 28
M  V30 35 1 23 24
M  V30 36 1 23 27
M  V30 37 1 24 25
M  V30 38 1 25 26
M  V30 39 1 30 31
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
萹蓄	all-grass of common knotgrass	Herba Polygoni Avicularis
柴胡	root of Chinese Thorowax	Radix Bupleuri
小叶黑柴胡	Smallleaf Black Thorowax	Bupleurum smithii var. parvifolium

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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