CAS号:95298-47-8-刺梨苷 - kaji-ichigoside F1-科华智慧

1. 主信息

英文名:	kaji-ichigoside F1
中文名:	刺梨苷
CAS编号:	95298-47-8
化学分子式：	C₃₆H₅₈O₁₀
化学分子量：	650.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	地榆广东紫珠缫丝花蕨麻
结构类型：	三萜类
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%	1536	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 104109 0 1 0 0 0 0 0999 V2000 -7.5456 -0.2659 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -4.0892 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 -0.2588 -2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 0.1021 0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -0.0762 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 0.8425 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 2.1923 2.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2149 3.0168 1.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 3.5568 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 0.9867 -3.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 0.5333 0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0655 -0.0220 -0.4693 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3466 0.8836 -0.7649 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9970 -0.6929 0.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9658 1.2704 0.6306 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7406 1.1117 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -1.4168 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 2.0209 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 -2.2339 -0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4061 1.9070 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -0.5624 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.1405 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -1.6243 0.7244 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3937 0.0271 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -1.1221 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.7007 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 0.9823 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0915 -1.3063 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -3.7935 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0148 2.1153 -1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 0.6580 -1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7345 -1.7576 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -2.6268 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -4.4546 -0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9594 1.9996 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 3.3435 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -3.5850 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -0.4494 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -4.4092 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -5.8685 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 1.2232 0.3252 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2254 1.6962 1.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1293 2.8025 0.8384 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6152 1.9298 -1.4668 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7142 2.4206 -0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1889 1.4328 -2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -0.9101 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 0.3089 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 1.6597 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 0.3054 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 2.9499 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 2.3112 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.1494 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -1.2439 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.2370 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 0.1814 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 0.7487 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -0.1622 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -0.9687 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -0.6302 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -1.9638 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 2.4721 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 1.3610 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 2.2297 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3426 1.4382 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -1.7942 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 2.4170 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 1.9283 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 3.0000 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7708 1.5593 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.3555 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -2.1844 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -2.6002 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -2.1320 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -3.2233 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -4.5551 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 1.0570 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 2.7886 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 2.2343 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 3.9940 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 3.4017 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4401 3.7827 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -2.9994 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -4.2114 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -4.2031 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -5.4959 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -4.0399 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1445 -0.8034 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -5.8540 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -6.5244 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -6.3258 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -5.0242 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5376 0.1525 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 2.0117 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 0.8568 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 3.7519 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 2.7339 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 1.6399 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 2.9383 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7267 2.2260 -3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 0.5840 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 3.8070 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 3.7722 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 0.6709 -4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 88 1 0 0 0 0 2 29 1 0 0 0 0 2 92 1 0 0 0 0 3 31 1 0 0 0 0 3 93 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 38 2 0 0 0 0 6 41 1 0 0 0 0 6 44 1 0 0 0 0 7 42 1 0 0 0 0 7 99 1 0 0 0 0 8 43 1 0 0 0 0 8102 1 0 0 0 0 9 45 1 0 0 0 0 9103 1 0 0 0 0 10 46 1 0 0 0 0 10104 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 28 2 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 19 53 1 0 0 0 0 20 27 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 23 38 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 39 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 37 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 40 91 1 0 0 0 0 41 42 1 0 0 0 0 41 94 1 0 0 0 0 42 43 1 0 0 0 0 42 95 1 0 0 0 0 43 45 1 0 0 0 0 43 96 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 46100 1 0 0 0 0 46101 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1

4.3 InChlKey

MLKQAGPAYHTNQQ-FUZXVMJXSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.54811 -4.41346 0 0
M  V30 2 C 2.54811 -3.43269 0 0
M  V30 3 C 1.69874 -2.94231 0 0
M  V30 4 C 1.69874 -1.96154 0 0
M  V30 5 C 2.54811 -1.47115 0 0
M  V30 6 C 2.54811 -0.490385 0 0
M  V30 7 C 3.39748 -1.46998e-15 0 0
M  V30 8 C 4.24686 -0.490385 0 0
M  V30 9 C 4.24686 -1.47115 0 0
M  V30 10 C 5.09623 -1.96154 0 0
M  V30 11 C 5.9456 -1.47115 0 0
M  V30 12 C 5.9456 -0.490385 0 0
M  V30 13 C 5.09623 -1.44276e-15 0 0
M  V30 14 C 5.09623 0.980769 0 0
M  V30 15 C 5.9456 1.47115 0 0
M  V30 16 C 6.79497 0.980769 0 0
M  V30 17 C 6.79497 -1.41553e-15 0 0
M  V30 18 C 7.64434 -0.490385 0 0
M  V30 19 C 8.49371 -2.25941e-15 0 0
M  V30 20 C 8.49371 0.980769 0 0
M  V30 21 C 7.64434 1.47115 0 0
M  V30 22 C 8.13472 2.32052 0 0
M  V30 23 C 7.15396 2.32052 0 0
M  V30 24 O 9.34308 1.47115 0 0
M  V30 25 O 9.34308 -0.490385 0 0
M  V30 26 C 6.79497 -0.980769 0 0
M  V30 27 C 3.39748 0.980769 0 0
M  V30 28 C 3.39748 -1.96154 0 0
M  V30 29 C 3.39748 -2.94231 0 0
M  V30 30 C 3.88787 -3.79168 0 0
M  V30 31 O 4.37825 -2.94231 0 0
M  V30 32 C 4.24686 0.490385 0 0
M  V30 33 C 1.69874 -0.980769 0 0
M  V30 34 O 1.69874 -1.4972e-15 0 0
M  V30 35 O 0.849371 -1.47115 0 0
M  V30 36 C -6.12944e-16 -0.980769 0 0
M  V30 37 C -0.849371 -1.47115 0 0
M  V30 38 C -1.69874 -0.980769 0 0
M  V30 39 C -1.69874 -8.9832e-16 0 0
M  V30 40 C -0.849371 0.490385 0 0
M  V30 41 O 0 0 0 0
M  V30 42 C -0.849371 1.47115 0 0
M  V30 43 O -1.69874 1.96154 0 0
M  V30 44 O -2.54811 0.490385 0 0
M  V30 45 O -2.54811 -1.47115 0 0
M  V30 46 O -0.849371 -2.45192 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 28
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 26
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 25
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 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 35 36
M  V30 41 1 36 41
M  V30 42 1 36 37
M  V30 43 1 37 38
M  V30 44 1 37 46
M  V30 45 1 38 39
M  V30 46 1 38 45
M  V30 47 1 39 40
M  V30 48 1 39 44
M  V30 49 1 40 41
M  V30 50 1 40 42
M  V30 51 1 42 43
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