CAS号:32981-86-5-10-脱乙酰巴卡亭III - 10-Deacetylbaccatin III-科华智慧

1. 主信息

英文名:	10-Deacetylbaccatin III
中文名:	10-脱乙酰巴卡亭III
CAS编号:	32981-86-5
化学分子式：	C₂₉H₃₆O₁₀
化学分子量：	544.6 g/mol
SMILES：	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
来源：	红豆杉喜马拉雅红豆杉
结构类型：	二萜类
其它名称或标识：	10-DB III 10-deacetyl-baccatine III 10-deacetylbaccatin III 10-deacetylbaccatine III

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%	80	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	1440	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 75 79 0 1 0 0 0 0 0999 V2000 0.9242 3.7099 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.7615 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.0047 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -2.7153 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 2.7825 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -0.8436 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -2.2218 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -0.3938 3.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 3.8633 0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -1.6883 -2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.6062 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1928 1.9629 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3363 0.7478 -1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0813 3.1553 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0578 -0.5060 -0.8357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1224 -1.9233 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1944 1.9392 -0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5094 2.8192 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.6740 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 2.8633 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -0.5063 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -1.9271 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -1.8573 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.9347 -2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -1.2451 0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1545 -1.6322 2.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6324 -1.5190 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -2.9621 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -4.1089 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -0.9011 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.8977 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.8471 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 2.7993 2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -0.6117 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.6670 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 0.6554 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -1.4456 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 0.8768 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 -0.1737 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 0.3600 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 3.8978 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -0.6873 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 1.5468 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 3.7466 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 2.2995 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.3819 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 3.4431 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.9122 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -1.2500 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.0005 -3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.0933 -3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.8453 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.4763 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -2.3959 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -3.4228 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -3.6698 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -2.0825 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -4.5951 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -4.1261 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -4.7541 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -3.5577 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 3.3476 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -1.1597 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.2772 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 0.1885 3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.9947 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.2847 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.5662 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 2.0409 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 3.7634 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6624 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.4959 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -2.2637 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 1.8685 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -0.0010 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 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 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

4.2 InChl

InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

4.3 InChlKey

YWLXLRUDGLRYDR-ZHPRIASZSA-N

4.4 Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

4.5 lsomeric SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.71891 3.42561 0 0
M  V30 2 C -2.86238 2.90951 0 0
M  V30 3 C -2.93916 2.09077 0 0
M  V30 4 C -3.19798 1.12484 0 0
M  V30 5 C -2.69798 0.258819 0 0
M  V30 6 O -3.30674 -0.534534 0 0
M  V30 7 C -1.73205 7.77156e-16 0 0
M  V30 8 C -1.73205 -1 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 C 0 -1 0 0
M  V30 11 C 0 0 0 0
M  V30 12 C -0.866025 0.5 0 0
M  V30 13 C -0.607206 1.46593 0 0
M  V30 14 C -1.10721 2.33195 0 0
M  V30 15 C -2.07313 2.59077 0 0
M  V30 16 C -1.69045 3.51465 0 0
M  V30 17 C -2.68189 3.38412 0 0
M  V30 18 C -1.39327 3.10292 0 0
M  V30 19 C -2.1744 3.35996 0 0
M  V30 20 O -2.30492 4.3514 0 0
M  V30 21 O -0.130107 2.11917 0 0
M  V30 22 O 0.384239 1.59645 0 0
M  V30 23 C 0.766922 2.52033 0 0
M  V30 24 O 0.158161 3.31368 0 0
M  V30 25 C 1.75837 2.65086 0 0
M  V30 26 C 2.36713 1.8575 0 0
M  V30 27 C 3.35857 1.98803 0 0
M  V30 28 C 3.74126 2.91191 0 0
M  V30 29 C 3.1325 3.70526 0 0
M  V30 30 C 2.14105 3.57474 0 0
M  V30 31 C 1 -1.11022e-16 0 0
M  V30 32 O 1 -1 0 0
M  V30 33 O -0.258819 0.965926 0 0
M  V30 34 C -1.22474 1.22474 0 0
M  V30 35 O -1.93185 0.517638 0 0
M  V30 36 C -1.48356 2.19067 0 0
M  V30 37 O -2.59808 -1.5 0 0
M  V30 38 C -1.34937 0.92388 0 0
M  V30 39 O -4.18942 0.994318 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 19
M  V30 3 2 2 3
M  V30 4 1 3 15
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 39
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 12
M  V30 11 1 7 8
M  V30 12 1 7 38
M  V30 13 1 8 9
M  V30 14 1 8 37
M  V30 15 1 9 10
M  V30 16 1 10 32
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 11 31
M  V30 20 1 11 33
M  V30 21 1 12 13
M  V30 22 1 13 14
M  V30 23 1 13 22
M  V30 24 1 14 15
M  V30 25 1 14 18
M  V30 26 1 14 21
M  V30 27 1 15 16
M  V30 28 1 15 17
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 22 23
M  V30 32 2 23 24
M  V30 33 1 23 25
M  V30 34 1 25 30
M  V30 35 2 25 26
M  V30 36 1 26 27
M  V30 37 2 27 28
M  V30 38 1 28 29
M  V30 39 2 29 30
M  V30 40 1 31 32
M  V30 41 1 33 34
M  V30 42 2 34 35
M  V30 43 1 34 36
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