CAS号:99365-23-8-柴胡次皂苷G - Prosapogenin G-科华智慧

1. 主信息

英文名:	Prosapogenin G
中文名:	柴胡次皂苷G
CAS编号:	99365-23-8
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：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	1920	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

-1 -2 -3 102108 0 1 0 0 0 0 0999 V2000 4.5151 1.3641 -1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 0.1608 2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 0.6851 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.7259 2.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 -1.5312 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 1.5161 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4505 -0.5224 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9806 -2.5014 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 0.5949 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9322 0.1558 -0.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8029 1.4030 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2147 -0.6616 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1099 0.4021 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8882 0.3572 -0.6993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5770 0.8528 -1.0666 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1057 1.4536 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 0.9887 1.4176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2379 1.3632 0.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0277 1.9845 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 1.4880 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -2.0394 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -0.0978 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -0.4340 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 2.4633 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.6547 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -0.3416 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7394 -2.5675 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 1.6680 0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1458 2.6286 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -0.3653 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -1.5026 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.8972 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 0.4144 -0.3622 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9165 -0.0946 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 1.9031 1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7630 -3.8272 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -2.9776 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 2.9366 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 -0.1669 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1725 0.1966 -0.0205 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1093 -0.7793 0.6908 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2455 -2.4519 0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7329 -2.2281 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7869 -3.8584 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6094 -0.8443 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -0.4551 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 1.5022 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 2.4875 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 1.8860 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 0.5019 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 2.8232 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 1.2505 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 2.5063 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 1.3288 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -2.0095 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -2.7435 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 0.6084 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0014 -0.1246 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -0.9455 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 2.7607 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 3.3723 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -1.5300 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -0.4848 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -0.9382 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -0.8253 -2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 3.3563 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 3.2053 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 2.3470 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -1.2155 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.6962 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 -1.8326 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -1.4376 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 2.9213 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 1.8747 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7130 -2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -0.4120 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 0.6033 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -1.0227 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 0.6502 3.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4146 2.1022 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 2.7518 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 -4.6108 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -3.6041 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7761 -4.2375 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 -3.7097 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 -3.4367 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3296 -2.1280 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 3.8008 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 3.2014 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 2.8194 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 0.8684 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 0.0037 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3819 0.2189 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0664 -0.6073 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 -2.2887 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3630 -2.9088 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2196 1.5206 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8188 -4.0269 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 -4.6193 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 -3.9993 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0225 -1.1613 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 -3.4661 -1.1196 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,2R,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-PSLKBDIJSA-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