CAS号:26020-14-4-金盏花皂苷E - Calenduloside E-科华智慧

1. 主信息

英文名:	Calenduloside E
中文名:	金盏花皂苷E
CAS编号:	26020-14-4
化学分子式：	C₃₆H₅₆O₉
化学分子量：	632.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
来源：	竹节参
结构类型：	三萜类
其它名称或标识：	calenduloside E

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≥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 101106 0 1 0 0 0 0 0999 V2000 4.7174 -1.2711 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3064 -2.2084 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -1.6865 -1.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 0.9534 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1936 -2.1041 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3211 -0.1148 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 2.4997 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 4.2263 0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 3.3363 -1.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 -1.3493 0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0263 -0.5355 -0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3878 -1.1992 -0.9872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2090 -0.3420 0.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0232 -1.6304 0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2379 -1.9320 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -2.0526 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -2.6064 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 0.3143 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 0.0350 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 0.8131 -0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3045 -0.1110 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -1.1073 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -0.1004 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6190 -2.5613 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -0.9186 -0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6077 -0.4172 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -2.3692 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.4697 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -0.5006 -1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 0.8276 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 2.2968 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6473 0.5114 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.8761 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.1686 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -3.4252 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 1.9736 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 -1.3998 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 4.2842 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 3.0133 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -0.3788 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0153 -0.8180 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0016 0.1693 0.5915 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1839 1.8955 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6649 1.6111 0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7943 3.2015 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 0.3481 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.7140 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -2.6503 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -1.1477 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -2.9186 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -3.5268 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -0.6899 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 0.9023 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 0.7950 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 0.8168 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 0.1346 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -1.2737 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 -2.1048 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 -2.2597 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -3.2105 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -3.2193 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -0.0344 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -1.0704 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 0.4969 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -2.2408 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 -2.4712 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -3.3389 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 0.9399 -2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 -1.2917 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3509 0.3543 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 0.4805 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 1.5333 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 1.4149 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 2.4204 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 2.9025 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 -0.0589 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2091 0.4263 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -2.3753 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -1.2456 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -2.9911 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -3.4124 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -3.7549 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -4.1993 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6805 2.3378 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 2.0337 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7172 4.7286 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 4.9565 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 4.2543 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4350 3.4453 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5241 2.0548 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8312 3.6714 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -0.4379 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4694 -3.0558 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -0.9283 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0231 0.0462 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 1.9177 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 1.7990 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1224 -2.3593 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9395 0.4397 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3632 2.3840 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2045 5.0935 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 40 1 0 0 0 0 2 37 1 0 0 0 0 2 93 1 0 0 0 0 3 37 2 0 0 0 0 4 40 1 0 0 0 0 4 43 1 0 0 0 0 5 41 1 0 0 0 0 5 98 1 0 0 0 0 6 42 1 0 0 0 0 6 99 1 0 0 0 0 7 44 1 0 0 0 0 7100 1 0 0 0 0 8 45 1 0 0 0 0 8101 1 0 0 0 0 9 45 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 25 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 23 37 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 33 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 36 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 33 39 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 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 41 1 0 0 0 0 40 92 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 44 1 0 0 0 0 42 95 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 96 1 0 0 0 0 44 97 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1

4.3 InChlKey

IUCHKMAZAWJNBJ-RCYXVVTDSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.10279 0.45679 0 0
M  V30 2 C 0.849045 -0.490196 0 0
M  V30 3 C 0.849045 -1.47059 0 0
M  V30 4 C -1.08845e-16 -1.96078 0 0
M  V30 5 C -0.849045 -1.47059 0 0
M  V30 6 C -1.69809 -1.96078 0 0
M  V30 7 C -2.54713 -1.47059 0 0
M  V30 8 C -2.54713 -0.490196 0 0
M  V30 9 C -1.69809 -3.80959e-16 0 0
M  V30 10 C -1.69809 0.980392 0 0
M  V30 11 C -2.54713 1.47059 0 0
M  V30 12 C -3.39618 0.980392 0 0
M  V30 13 C -3.39618 -1.1973e-15 0 0
M  V30 14 C -4.24522 -0.490196 0 0
M  V30 15 C -5.09427 -1.74153e-15 0 0
M  V30 16 C -5.09427 0.980392 0 0
M  V30 17 C -4.24522 1.47059 0 0
M  V30 18 C -4.24522 2.45098 0 0
M  V30 19 C -5.09427 2.94118 0 0
M  V30 20 C -5.94331 2.45098 0 0
M  V30 21 C -5.94331 1.47059 0 0
M  V30 22 C -6.9237 1.47059 0 0
M  V30 23 C -6.43351 0.621544 0 0
M  V30 24 O -6.79236 2.94118 0 0
M  V30 25 C -7.6414 2.45098 0 0
M  V30 26 C -7.6414 1.47059 0 0
M  V30 27 C -8.49045 0.980392 0 0
M  V30 28 C -9.33949 1.47059 0 0
M  V30 29 C -9.33949 2.45098 0 0
M  V30 30 O -8.49045 2.94118 0 0
M  V30 31 C -10.1885 2.94118 0 0
M  V30 32 O -10.1885 3.92157 0 0
M  V30 33 O -11.0376 2.45098 0 0
M  V30 34 O -10.1885 0.980392 0 0
M  V30 35 O -8.49045 -4.35382e-15 0 0
M  V30 36 O -6.79236 0.980392 0 0
M  V30 37 C -3.39618 1.96078 0 0
M  V30 38 C -3.39618 -1.96078 0 0
M  V30 39 C -0.849045 -0.490196 0 0
M  V30 40 C 0 -0 0 0
M  V30 41 C -3.39618 -0.980392 0 0
M  V30 42 C -0.849045 -2.45098 0 0
M  V30 43 O -1.69809 -2.94118 0 0
M  V30 44 O -7.61918e-16 -2.94118 0 0
M  V30 45 C 1.62684 -1.08702 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 40
M  V30 3 1 2 3
M  V30 4 1 2 45
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 39
M  V30 8 1 5 6
M  V30 9 1 5 42
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 41
M  V30 15 2 9 10
M  V30 16 1 9 39
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 38
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 37
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 24 25
M  V30 36 1 25 30
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 26 36
M  V30 40 1 27 28
M  V30 41 1 27 35
M  V30 42 1 28 29
M  V30 43 1 28 34
M  V30 44 1 29 30
M  V30 45 1 29 31
M  V30 46 2 31 32
M  V30 47 1 31 33
M  V30 48 1 39 40
M  V30 49 2 42 43
M  V30 50 1 42 44
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
牛膝	root of Twotooth Achyranthes	Radix Achyranthis bidentatae

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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