CAS号:1309589-79-4-- - [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate
中文名:	-
CAS编号:	1309589-79-4
化学分子式：	C₃₆H₅₆O₁₀
化学分子量：	648.8 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
来源：	-
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≥99%	6400	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 102107 0 1 0 0 0 0 0999 V2000 -0.6151 4.1111 1.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7454 0.5996 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -1.9297 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -0.1227 0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 0.1653 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 -0.7728 -0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 -2.6601 2.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 -3.8721 1.6735 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1789 -3.8578 -1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 -0.3939 -3.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -0.4076 0.5883 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0556 0.2111 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9475 0.7719 1.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3896 -0.6090 -0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9794 -1.1326 0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7448 -0.9923 1.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 1.5266 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 2.3151 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9913 1.6421 0.7367 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9225 -1.8988 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 0.1527 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 0.7332 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 -1.8954 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 0.3731 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 1.0949 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 -1.5775 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 3.8669 0.0876 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0656 1.4593 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 1.8192 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 -1.7594 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 2.6065 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 0.1511 -0.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1886 4.5170 -0.3395 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1703 -1.2978 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4072 3.6083 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 0.4839 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 -1.6731 1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 -3.4170 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 4.5369 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 5.9012 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -1.2360 0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8438 -2.1132 1.2463 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6572 -3.2505 0.6326 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8652 -1.8400 -1.4428 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6114 -2.7323 -0.4443 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8050 -1.2056 -2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.1063 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.2220 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -1.5485 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -0.1924 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 2.2665 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -2.2503 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -2.7901 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -0.1996 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -0.7290 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -0.0822 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 1.4135 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 1.4133 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 0.3498 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 1.9174 2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.5571 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -1.2279 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -2.1833 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 -2.2759 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 1.9647 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 1.3818 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 2.6267 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 2.2975 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -2.6351 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -2.1085 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -1.4505 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 3.1695 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 2.0817 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1232 0.7402 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 4.6637 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 3.0555 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 4.2066 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -2.0950 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1634 -2.1424 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3463 -0.6074 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -3.6738 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -3.8928 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -3.8964 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 4.3708 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 4.1729 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 5.6182 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 5.8384 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 6.3579 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 6.5836 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 5.0464 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5770 1.5484 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 -1.8328 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 -1.5058 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -4.0289 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -2.4153 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -2.1791 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 -3.1943 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3259 -1.9657 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5412 -0.5632 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0194 -3.2082 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4617 -4.3314 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 0.0021 -3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 90 1 0 0 0 0 2 32 1 0 0 0 0 2 91 1 0 0 0 0 3 34 2 0 0 0 0 4 36 1 0 0 0 0 4 41 1 0 0 0 0 5 36 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 97 1 0 0 0 0 8 43 1 0 0 0 0 8100 1 0 0 0 0 9 45 1 0 0 0 0 9101 1 0 0 0 0 10 46 1 0 0 0 0 10102 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 19 31 1 0 0 0 0 19 36 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 28 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 34 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 32 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 33 1 0 0 0 0 27 39 1 0 0 0 0 28 65 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 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 35 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 33 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 41 42 1 0 0 0 0 41 92 1 0 0 0 0 42 43 1 0 0 0 0 42 93 1 0 0 0 0 43 45 1 0 0 0 0 43 94 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 95 1 0 0 0 0 45 96 1 0 0 0 0 46 98 1 0 0 0 0 46 99 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,11S,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylate

4.2 InChl

InChI=1S/C36H56O10/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/h8,18,20-27,29,37-41,44H,9-17H2,1-7H3/t18-,20+,21-,22+,23-,24-,25+,26-,27-,29+,32+,33-,34-,35-,36+/m1/s1

4.3 InChlKey

PTHJWWHWYWHNNN-ZLVZUGONSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)C)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(=O)C5(C)C)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 1.2522e-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 1.22498e-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 9.79985e-16 0 0
M  V30 18 C -7.64434 0.490385 0 0
M  V30 19 C -8.49371 1.17054e-15 0 0
M  V30 20 C -8.49371 -0.980769 0 0
M  V30 21 O -9.34308 -1.47115 0 0
M  V30 22 C -7.64434 -1.47115 0 0
M  V30 23 C -8.13472 -2.32052 0 0
M  V30 24 C -7.15396 -2.32052 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 1.27943e-15 0 0
M  V30 35 O -0.849371 1.47115 0 0
M  V30 36 C -1.12925e-15 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 22
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 2 20 21
M  V30 32 1 20 22
M  V30 33 1 22 23
M  V30 34 1 22 24
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