CAS号:99365-20-5-Prosaikogenin F - Prosaikogenin F-科华智慧

1. 主信息

英文名:	Prosaikogenin F
中文名:	Prosaikogenin F
CAS编号:	99365-20-5
化学分子式：	C₃₆H₅₈O₈
化学分子量：	618.8 g/mol
SMILES：	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O
来源：	合成化合物
结构类型：	-
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	1600	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 102108 0 1 0 0 0 0 0999 V2000 -4.5439 -1.1670 -1.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -1.9327 1.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -0.6641 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -0.9587 2.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 1.5131 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 -1.5533 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4770 0.5091 0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9564 2.5704 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -0.5947 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9159 -0.0301 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8068 -1.3741 -0.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1722 0.8000 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0953 -0.2837 0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8766 -0.2782 -0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5854 -0.7573 -1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1196 -1.5097 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -0.9191 1.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2347 -1.3891 0.2214 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0447 -2.0665 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 -1.2813 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 2.0889 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 0.2438 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 0.6244 -1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -2.5338 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 0.5693 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 0.5158 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 2.6918 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -1.7052 0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1645 -2.5124 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 0.4896 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 1.6601 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.7005 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.4166 -0.3279 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9353 0.2087 -1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -2.0703 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 3.1991 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6826 3.8967 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.9062 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 0.1293 0.2553 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1942 -0.2015 -0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1481 0.7234 0.6732 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2761 2.3782 0.8444 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7545 2.1892 0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7986 3.8052 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 1.0912 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 0.4696 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -2.5009 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -1.7124 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -0.1448 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.5890 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 -2.9318 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -1.4046 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1419 -2.3188 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5495 -1.0258 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 1.9168 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 2.8044 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7780 0.2678 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 -0.4374 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 1.2051 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -2.9200 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -3.3855 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 0.3337 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 0.8004 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 1.4934 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.0533 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -3.1144 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -3.2368 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -2.1399 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 0.9108 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 1.2780 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7096 1.6066 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7477 2.0009 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -1.6341 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -1.4505 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -2.7510 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.3455 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -0.4195 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.1523 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 -2.2687 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -2.2715 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -2.9565 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 3.9453 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 3.6671 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1193 2.3812 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0006 4.6817 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 3.6000 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 4.3370 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -3.1890 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -3.7900 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -2.6992 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -1.1816 3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -0.1279 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 -0.1389 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1407 0.4678 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1108 2.1311 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 2.8275 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 -1.6333 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 4.5298 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 3.9147 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7951 4.0572 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0600 1.1150 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 3.5413 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 79 1 0 0 0 0 3 33 1 0 0 0 0 3 39 1 0 0 0 0 4 35 1 0 0 0 0 4 91 1 0 0 0 0 5 39 1 0 0 0 0 5 42 1 0 0 0 0 6 40 1 0 0 0 0 6 97 1 0 0 0 0 7 41 1 0 0 0 0 7101 1 0 0 0 0 8 43 1 0 0 0 0 8102 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 31 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 28 33 1 0 0 0 0 28 35 1 0 0 0 0 28 38 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 40 1 0 0 0 0 39 92 1 0 0 0 0 40 41 1 0 0 0 0 40 93 1 0 0 0 0 41 43 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 44100 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5R,6R)-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1

4.3 InChlKey

WSSVJIGMYVWUJL-WMYDXDAXSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.22907 -0.158681 0 0
M  V30 2 C 6.22907 -1.15868 0 0
M  V30 3 C 7.09509 -1.65868 0 0
M  V30 4 C 7.09509 -2.65868 0 0
M  V30 5 C 6.22907 -3.15868 0 0
M  V30 6 C 5.36304 -2.65868 0 0
M  V30 7 O 5.36304 -1.65868 0 0
M  V30 8 O 4.49702 -3.15868 0 0
M  V30 9 C 3.63099 -2.65868 0 0
M  V30 10 C 3.63099 -1.93859 0 0
M  V30 11 C 3.00737 -1.57854 0 0
M  V30 12 C 2.38376 -1.93859 0 0
M  V30 13 C 2.38376 -2.65868 0 0
M  V30 14 C 3.00737 -3.01873 0 0
M  V30 15 C 2.50737 -3.88475 0 0
M  V30 16 C 3.50737 -3.88475 0 0
M  V30 17 O 4.50737 -3.88475 0 0
M  V30 18 C 1.76014 -3.01873 0 0
M  V30 19 C 1.13652 -2.65868 0 0
M  V30 20 C 1.13652 -1.93859 0 0
M  V30 21 C 1.76014 -1.57854 0 0
M  V30 22 C 1.76014 -0.858449 0 0
M  V30 23 C 1.13652 -0.498402 0 0
M  V30 24 C 0.512899 -0.858449 0 0
M  V30 25 C 0.512899 -1.57854 0 0
M  V30 26 C -0.050092 -2.02751 0 0
M  V30 27 C -0.752131 -1.86728 0 0
M  V30 28 C -1.06457 -1.2185 0 0
M  V30 29 C -0.145039 -1.61152 0 0
M  V30 30 C -0.0256452 -2.60437 0 0
M  V30 31 C -0.825779 -3.20419 0 0
M  V30 32 C -1.74531 -2.81116 0 0
M  V30 33 C -1.8647 -1.81832 0 0
M  V30 34 C -1.2188 -4.12372 0 0
M  V30 35 C -0.225957 -4.00432 0 0
M  V30 36 C -0.974928 -0.222521 0 0
M  V30 37 O -0 -0 0 0
M  V30 38 O -1.37562 -2.64911 0 0
M  V30 39 C -0.0504208 -0.752303 0 0
M  V30 40 C 0.270493 -2.43859 0 0
M  V30 41 C 2.38376 -0.938588 0 0
M  V30 42 O 6.22907 -4.15868 0 0
M  V30 43 O 7.96112 -3.15868 0 0
M  V30 44 O 7.96112 -1.15868 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 11 12
M  V30 17 1 12 21
M  V30 18 1 12 13
M  V30 19 1 12 41
M  V30 20 1 13 14
M  V30 21 1 13 18
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 20 40
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 1 24 29
M  V30 34 1 24 37
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 25 39
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 38
M  V30 41 1 28 33
M  V30 42 1 28 29
M  V30 43 1 28 36
M  V30 44 1 29 30
M  V30 45 1 30 31
M  V30 46 1 31 32
M  V30 47 1 31 34
M  V30 48 1 31 35
M  V30 49 1 32 33
M  V30 50 1 36 37
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