CAS号:108885-68-3-根薯酮内酯A - Taccalonolide A-科华智慧

1. 主信息

英文名:	Taccalonolide A
中文名:	根薯酮内酯A
CAS编号:	108885-68-3
化学分子式：	C₃₆H₄₆O₁₄
化学分子量：	702.7 g/mol
SMILES：	CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C
来源：	-
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	taccalonolide A

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≥98%	768	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 96102 0 1 0 0 0 0 0999 V2000 -5.9358 1.5892 1.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 2.1469 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -1.9883 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -2.0243 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -0.3459 1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 3.5737 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 -1.2491 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3528 4.3795 -0.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 1.7646 1.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.0907 2.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 4.0252 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -4.2390 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 -2.9447 -2.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3234 -2.2669 1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.7503 -1.2302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6580 0.5952 -0.4543 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7043 1.2878 -0.7380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2692 -1.1125 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8735 0.3276 -0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0239 0.2333 -0.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3225 0.9783 -0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9850 1.3454 -0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2886 -1.6996 -0.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6961 -1.0938 -0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4414 0.2401 -0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3602 2.3771 0.1972 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8201 2.6531 -0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0757 -2.2119 -1.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4599 0.1047 0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7059 -0.6037 -2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7847 0.8058 0.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8943 2.3011 0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6850 3.1385 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 3.2436 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 1.1241 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 0.4067 1.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0635 -1.1301 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -2.2103 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 1.2587 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 -3.5995 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 -0.3071 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.2392 2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 3.4823 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -3.3052 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 -3.0199 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -1.5533 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 4.2032 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -3.4555 2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -4.2497 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 -1.8955 3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 0.3814 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 1.4614 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 -1.3790 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 0.2000 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.3107 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 1.9297 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -2.6149 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 -0.9942 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2191 2.2318 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 2.5784 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -2.0018 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 -0.7502 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 0.0832 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.2289 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -1.5734 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 0.2038 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 2.7603 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 3.9977 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 3.5596 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 0.1531 -2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 1.5643 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 1.7570 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 -3.1549 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 0.9825 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 1.3188 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 2.2661 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 -4.3525 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 -3.6656 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -3.8832 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 4.4095 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 0.2007 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 -1.3231 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 -0.0692 3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0702 1.8044 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 5.1603 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 4.3689 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 3.6280 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -2.8924 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -4.5111 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -3.1060 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -4.1459 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 -4.4223 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -5.1026 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -1.1581 3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -2.8816 3.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -1.9284 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 43 1 0 0 0 0 3 23 1 0 0 0 0 3 44 1 0 0 0 0 4 24 1 0 0 0 0 4 45 1 0 0 0 0 5 29 1 0 0 0 0 5 46 1 0 0 0 0 6 27 1 0 0 0 0 6 80 1 0 0 0 0 7 37 1 0 0 0 0 7 41 1 0 0 0 0 8 34 2 0 0 0 0 9 36 1 0 0 0 0 9 84 1 0 0 0 0 10 41 2 0 0 0 0 11 43 2 0 0 0 0 12 44 2 0 0 0 0 13 45 2 0 0 0 0 14 46 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 39 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 59 1 0 0 0 0 27 34 1 0 0 0 0 27 60 1 0 0 0 0 28 38 1 0 0 0 0 28 40 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 38 2 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 49 91 1 0 0 0 0 49 92 1 0 0 0 0 49 93 1 0 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,3R,5S,7S,9S,10R,11R,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate

4.2 InChl

InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1

4.3 InChlKey

PTTJLTMUKRRHAT-VJAKQJMOSA-N

4.4 Canonical SMILES

CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)C)(C(C(=O)O2)(C)O)C

4.5 lsomeric SMILES

C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)C)C)([C@](C(=O)O2)(C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 56 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.51733 -0.209 0 0
M  V30 2 C -2.63543 0.301191 0 0
M  V30 3 C -1.78445 -0.189131 0 0
M  V30 4 C -0.934329 0.302679 0 0
M  V30 5 C -0.935188 1.28481 0 0
M  V30 6 C -1.78617 1.77513 0 0
M  V30 7 C -2.63629 1.28332 0 0
M  V30 8 C -3.48789 1.77465 0 0
M  V30 9 C -3.48817 2.75719 0 0
M  V30 10 C -1.78645 2.75767 0 0
M  V30 11 O -1.09189 3.45263 0 0
M  V30 12 C -1.04075 4.43384 0 0
M  V30 13 O -0.165425 4.88015 0 0
M  V30 14 C -1.86493 4.96873 0 0
M  V30 15 C -4.33976 3.24851 0 0
M  V30 16 C -5.19107 2.7567 0 0
M  V30 17 C -5.19079 1.77416 0 0
M  V30 18 C -4.3392 1.28284 0 0
M  V30 19 O -4.33892 0.299672 0 0
M  V30 20 C -5.19022 -0.192153 0 0
M  V30 21 O -5.18994 -1.17532 0 0
M  V30 22 C -6.04181 0.299186 0 0
M  V30 23 O -6.04156 1.28265 0 0
M  V30 24 C -7.0241 1.28237 0 0
M  V30 25 O -7.51512 0.431324 0 0
M  V30 26 C -7.51561 2.13313 0 0
M  V30 27 C -6.04267 3.24802 0 0
M  V30 28 C -6.04295 4.23116 0 0
M  V30 29 C -6.89395 4.72248 0 0
M  V30 30 C -7.74467 4.23067 0 0
M  V30 31 C -7.74438 3.24754 0 0
M  V30 32 C -6.89339 2.75621 0 0
M  V30 33 O -6.89311 1.77356 0 0
M  V30 34 C -7.74396 1.282 0 0
M  V30 35 O -7.74368 0.299349 0 0
M  V30 36 C -8.5951 1.77308 0 0
M  V30 37 O -8.59594 3.73886 0 0
M  V30 38 C -5.19164 4.72297 0 0
M  V30 39 O -5.19192 5.72297 0 0
M  V30 40 C -4.34004 4.23164 0 0
M  V30 41 O -3.47416 4.7319 0 0
M  V30 42 C -6.04238 2.24802 0 0
M  V30 43 C -3.4876 0.774647 0 0
M  V30 44 C -0.0013899 1.58912 0 0
M  V30 45 C 0.576588 0.795067 0 0
M  V30 46 O 1.59543 0.795958 0 0
M  V30 47 O -0 -0 0 0
M  V30 48 C 0.755158 2.27152 0 0
M  V30 49 O -0.21409 2.58551 0 0
M  V30 50 C -1.3504 2.2152 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 2 3 4
M  V30 5 1 4 47
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 44
M  V30 9 1 5 50
M  V30 10 1 6 10
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 18
M  V30 14 1 8 9
M  V30 15 1 8 43
M  V30 16 1 9 10
M  V30 17 1 9 15
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 2 12 13
M  V30 21 1 12 14
M  V30 22 1 15 40
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 27
M  V30 26 1 17 18
M  V30 27 1 17 23
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 2 20 21
M  V30 31 1 20 22
M  V30 32 1 23 24
M  V30 33 2 24 25
M  V30 34 1 24 26
M  V30 35 1 27 32
M  V30 36 1 27 28
M  V30 37 1 27 42
M  V30 38 1 28 29
M  V30 39 1 28 38
M  V30 40 1 29 30
M  V30 41 1 30 37
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 37
M  V30 45 1 32 33
M  V30 46 1 33 34
M  V30 47 2 34 35
M  V30 48 1 34 36
M  V30 49 2 38 39
M  V30 50 1 38 40
M  V30 51 1 40 41
M  V30 52 1 44 45
M  V30 53 1 44 48
M  V30 54 1 44 49
M  V30 55 2 45 46
M  V30 56 1 45 47
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
箭根薯	Arrowroot Tacca	Tacca chantrieri

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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