CAS号:17184-21-3-常春藤皂苷元-3-O-α-L-吡喃阿拉伯糖苷

1. 主信息

英文名:	Cauloside A
中文名:	常春藤皂苷元-3-O-α-L-吡喃阿拉伯糖苷
CAS编号:	17184-21-3
化学分子式：	C₃₅H₅₆O₈
化学分子量：	604.8 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
来源：	川续断
结构类型：	-
其它名称或标识：	3-(alpha-L-arabinopyransoyloxy)-23-hydroxy-olean-12-en-28-oic acid 3-O-(alpha-L-arabinopyranosyl)hederagenin 3-O-arabinopyranosylhederagenin cauloside A FJ-2 acid

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≥90%	2240	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 99104 0 1 0 0 0 0 0999 V2000 -5.1344 -0.1358 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0805 -0.8724 -2.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 -2.5344 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -1.3351 2.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 2.0214 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6876 1.6043 -2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8231 -1.0092 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 0.9586 1.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 -1.1327 -0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6153 0.0333 0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9016 -0.3392 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9230 -0.4645 -0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4637 -1.1161 -0.4548 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8223 -1.9889 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -1.3400 -0.4881 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6169 -2.3730 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 0.4779 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 0.9851 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 0.8881 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 0.7754 0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9174 -1.5747 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 -0.4500 0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7212 0.0344 -0.2764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9112 -2.0910 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -1.1162 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 -1.1297 2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 0.7982 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 1.0658 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 0.4143 -1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 2.0295 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4027 -0.0777 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 2.3917 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -1.8554 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 -2.3934 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.1607 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -1.4618 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 2.8965 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 3.5283 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 0.9901 -0.6922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1812 0.5423 -1.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2010 0.2054 -0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8585 1.6580 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2550 1.3322 0.8508 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5215 0.7051 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -0.4429 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -1.4565 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -2.9051 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -3.0774 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -2.9251 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 1.5024 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 1.6652 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.8855 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.4646 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 1.0460 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -2.4099 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.0073 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 0.6673 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -2.9791 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -2.4889 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 -1.6120 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 -0.4316 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -1.9897 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -2.2111 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -0.9307 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -0.8694 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.7952 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.3093 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 1.7278 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 0.7399 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -0.1228 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 1.3250 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 2.8860 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 1.8867 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -0.9114 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8582 0.0809 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -2.8111 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 -1.9909 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -2.0506 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -3.3266 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -2.6472 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 1.3841 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 0.9288 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 3.1744 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 2.1478 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 3.7836 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 4.4218 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 3.2293 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 3.8109 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 1.4471 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 -1.1897 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -3.2015 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0313 -0.3333 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2010 0.0550 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9048 2.5049 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 0.8256 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6828 2.2237 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0629 1.7428 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8010 -1.7068 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1150 1.6950 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 39 1 0 0 0 0 2 33 1 0 0 0 0 2 90 1 0 0 0 0 3 36 1 0 0 0 0 3 91 1 0 0 0 0 4 36 2 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 7 98 1 0 0 0 0 8 43 1 0 0 0 0 8 99 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 28 2 0 0 0 0 18 27 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 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 22 1 0 0 0 0 20 30 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 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 26 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 29 71 1 0 0 0 0 30 32 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 35 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 76 1 0 0 0 0 33 77 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 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 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 40 1 0 0 0 0 39 89 1 0 0 0 0 40 41 1 0 0 0 0 40 92 1 0 0 0 0 41 43 1 0 0 0 0 41 93 1 0 0 0 0 42 43 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1

4.3 InChlKey

QUBNLZCADIYAFW-RITZIESXSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)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)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.10189 0.456417 0 0
M  V30 2 C 0.848351 -0.489796 0 0
M  V30 3 C 0.848351 -1.46939 0 0
M  V30 4 C 3.2627e-16 -1.95918 0 0
M  V30 5 C -0.848351 -1.46939 0 0
M  V30 6 C -1.6967 -1.95918 0 0
M  V30 7 C -2.54505 -1.46939 0 0
M  V30 8 C -2.54505 -0.489796 0 0
M  V30 9 C -1.6967 -5.43783e-16 0 0
M  V30 10 C -1.6967 0.979592 0 0
M  V30 11 C -2.54505 1.46939 0 0
M  V30 12 C -3.39341 0.979592 0 0
M  V30 13 C -3.39341 -1.84886e-15 0 0
M  V30 14 C -4.24176 -0.489796 0 0
M  V30 15 C -5.09011 -3.48021e-15 0 0
M  V30 16 C -5.09011 0.979592 0 0
M  V30 17 C -4.24176 1.46939 0 0
M  V30 18 C -4.24176 2.44898 0 0
M  V30 19 C -5.09011 2.93878 0 0
M  V30 20 C -5.93846 2.44898 0 0
M  V30 21 C -5.93846 1.46939 0 0
M  V30 22 C -6.91805 1.46939 0 0
M  V30 23 C -6.42826 0.621036 0 0
M  V30 24 O -7.40785 0.621036 0 0
M  V30 25 O -6.78681 2.93878 0 0
M  V30 26 C -7.63516 2.44898 0 0
M  V30 27 C -7.63516 1.46939 0 0
M  V30 28 C -8.48351 0.979592 0 0
M  V30 29 C -9.33187 1.46939 0 0
M  V30 30 C -9.33187 2.44898 0 0
M  V30 31 O -8.48351 2.93878 0 0
M  V30 32 O -10.1802 0.979592 0 0
M  V30 33 O -8.48351 -5.22031e-15 0 0
M  V30 34 O -6.78681 0.979592 0 0
M  V30 35 C -3.39341 1.95918 0 0
M  V30 36 C -3.39341 -1.95918 0 0
M  V30 37 C -0.848351 -0.489796 0 0
M  V30 38 C 0 -0 0 0
M  V30 39 C -3.39341 -0.979592 0 0
M  V30 40 C -0.848351 -2.44898 0 0
M  V30 41 O -1.6967 -2.93878 0 0
M  V30 42 O 1.08757e-16 -2.93878 0 0
M  V30 43 C 1.62551 -1.08613 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 38
M  V30 3 1 2 3
M  V30 4 1 2 43
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 37
M  V30 8 1 5 6
M  V30 9 1 5 40
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 39
M  V30 15 2 9 10
M  V30 16 1 9 37
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 36
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 35
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 34
M  V30 41 1 28 29
M  V30 42 1 28 33
M  V30 43 1 29 30
M  V30 44 1 29 32
M  V30 45 1 30 31
M  V30 46 1 37 38
M  V30 47 2 40 41
M  V30 48 1 40 42
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
白茅根	Lalang Grass Rhizome	Rhizoma Imperatae
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
川续断	Himalayan Teasel Equivalent plant: Dipsacus japoni	Dipsacus asperoides
关木通	Manchurian Dutchmanspipe	Aristolochia manshuriensis
红毛七	Robust Leontice	Leontice robustum
红芪	Hedysari Radix	-
黄花败酱	Dahurian Patrinia	Patrinia scabiosaefolia
金银花	Honeysuckle Flower	Flos Lonicerae
荆芥穗	Schizonepetae Spica	-
荔枝核	Litchi seed	Semen Litchi

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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