CAS号:108885-69-4-根薯酮内酯B - Taccalonolide B-科华智慧

1. 主信息

英文名:	Taccalonolide B
中文名:	根薯酮内酯B
CAS编号:	108885-69-4
化学分子式：	C₃₄H₄₄O₁₃
化学分子量：	660.7 g/mol
SMILES：	CC1C=C2C(C3C1C4(C(C3O)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：	-
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≥98%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 91 97 0 1 0 0 0 0 0999 V2000 -5.8889 -1.3722 -1.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 -2.5634 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 1.7448 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 1.9426 0.4089 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 0.4251 -1.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -3.8448 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4373 0.5347 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -4.4692 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -2.3429 -1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9730 -0.6214 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 3.9733 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 2.8433 2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 2.3985 -1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 0.3987 1.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7746 -0.9128 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6337 -1.5092 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5097 0.6624 0.7916 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7313 -0.4551 0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1633 -0.7390 0.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2231 -1.0018 0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0438 -1.7646 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0020 1.4386 0.7444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4454 0.9346 0.9317 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5737 -0.8356 0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3692 -2.3775 -0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8548 -2.8454 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2969 -0.0320 -0.1247 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3987 1.6813 1.5489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9223 0.2253 2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 -0.6304 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8908 -2.1138 -0.2443 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7454 -3.0431 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 -3.3377 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 -1.1597 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -0.9836 -1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2961 0.4817 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 1.5870 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -1.9334 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 3.1166 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 -0.3668 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 -0.2440 -2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 3.0568 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 2.9428 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 1.6632 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 3.2269 -2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 4.2125 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 2.0085 -3.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 -0.6728 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.7028 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 0.9573 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -0.3106 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -0.8574 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -2.4252 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 2.3371 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 0.8218 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -2.2173 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -2.7578 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 0.8166 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 1.4407 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -0.0811 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 1.1689 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -0.5278 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 0.0241 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8345 -2.5121 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 -3.8813 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -3.4826 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.2030 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.8569 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 -1.5302 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 2.4891 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8511 -2.9049 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 -1.6819 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3754 -2.0652 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -3.1550 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 3.4224 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 3.8113 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 3.2477 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -4.6378 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 0.8391 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -0.4121 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.6108 -2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 -2.3745 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 2.6284 -2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 4.2783 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 2.9313 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 5.0111 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 4.4676 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 4.1068 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 1.3076 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 3.0195 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 1.9829 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 74 1 0 0 0 0 3 22 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 27 1 0 0 0 0 5 44 1 0 0 0 0 6 26 1 0 0 0 0 6 78 1 0 0 0 0 7 36 1 0 0 0 0 7 40 1 0 0 0 0 8 33 2 0 0 0 0 9 35 1 0 0 0 0 9 82 1 0 0 0 0 10 40 2 0 0 0 0 11 42 2 0 0 0 0 12 43 2 0 0 0 0 13 44 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 0 0 0 0 20 34 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 38 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 25 56 1 0 0 0 0 26 33 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 37 1 0 0 0 0 28 39 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 0 0 0 0 36 37 2 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 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-diacetyloxy-3,22,25-trihydroxy-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/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,24-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1

4.3 InChlKey

FFQOXBQSZPYHSA-MPOUNFKCSA-N

4.4 Canonical SMILES

CC1C=C2C(C3C1C4(C(C3O)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]3O)[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 47 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.51177 -0.20867 0 0
M  V30 2 C -2.63127 0.300715 0 0
M  V30 3 C -1.78163 -0.188833 0 0
M  V30 4 C -0.932853 0.3022 0 0
M  V30 5 C -0.933711 1.28278 0 0
M  V30 6 C -1.78335 1.77233 0 0
M  V30 7 C -2.63213 1.2813 0 0
M  V30 8 C -3.48238 1.77184 0 0
M  V30 9 C -3.48266 2.75283 0 0
M  V30 10 C -1.78363 2.75332 0 0
M  V30 11 O -1.07242 3.46493 0 0
M  V30 12 C -4.33291 3.24338 0 0
M  V30 13 C -5.18287 2.75235 0 0
M  V30 14 C -5.18259 1.77136 0 0
M  V30 15 C -4.33234 1.28081 0 0
M  V30 16 O -4.33206 0.299199 0 0
M  V30 17 C -5.18202 -0.19185 0 0
M  V30 18 O -5.18174 -1.17346 0 0
M  V30 19 C -6.03227 0.298713 0 0
M  V30 20 O -6.03201 1.28061 0 0
M  V30 21 C -7.013 1.28033 0 0
M  V30 22 O -7.50324 0.430622 0 0
M  V30 23 C -7.50374 2.12974 0 0
M  V30 24 C -6.03312 3.24289 0 0
M  V30 25 C -6.0334 4.22447 0 0
M  V30 26 C -6.88306 4.71502 0 0
M  V30 27 C -7.73243 4.22399 0 0
M  V30 28 C -7.73215 3.24241 0 0
M  V30 29 C -6.8825 2.75186 0 0
M  V30 30 O -6.88222 1.77076 0 0
M  V30 31 C -7.73173 1.27997 0 0
M  V30 32 O -7.73145 0.298876 0 0
M  V30 33 C -8.58153 1.77028 0 0
M  V30 34 O -8.58237 3.73296 0 0
M  V30 35 C -5.18343 4.71551 0 0
M  V30 36 O -5.18372 5.71551 0 0
M  V30 37 C -4.33319 4.22496 0 0
M  V30 38 O -3.46731 4.72522 0 0
M  V30 39 C -6.03284 2.24289 0 0
M  V30 40 C -3.48209 0.771844 0 0
M  V30 41 C -0.0013877 1.58661 0 0
M  V30 42 C 0.575677 0.793811 0 0
M  V30 43 O 1.59291 0.7947 0 0
M  V30 44 O -0 -0 0 0
M  V30 45 C 0.753966 2.26793 0 0
M  V30 46 O -0.213752 2.58143 0 0
M  V30 47 C -1.34827 2.2117 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 44
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 41
M  V30 9 1 5 47
M  V30 10 1 6 10
M  V30 11 1 6 7
M  V30 12 1 7 8
M  V30 13 1 8 15
M  V30 14 1 8 9
M  V30 15 1 8 40
M  V30 16 1 9 10
M  V30 17 1 9 12
M  V30 18 1 10 11
M  V30 19 1 12 37
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 24
M  V30 23 1 14 15
M  V30 24 1 14 20
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 2 17 18
M  V30 28 1 17 19
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 23
M  V30 32 1 24 29
M  V30 33 1 24 25
M  V30 34 1 24 39
M  V30 35 1 25 26
M  V30 36 1 25 35
M  V30 37 1 26 27
M  V30 38 1 27 34
M  V30 39 1 27 28
M  V30 40 1 28 29
M  V30 41 1 28 34
M  V30 42 1 29 30
M  V30 43 1 30 31
M  V30 44 2 31 32
M  V30 45 1 31 33
M  V30 46 2 35 36
M  V30 47 1 35 37
M  V30 48 1 37 38
M  V30 49 1 41 42
M  V30 50 1 41 45
M  V30 51 1 41 46
M  V30 52 2 42 43
M  V30 53 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
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