CAS号:142203-65-4-13-乙酰基-9-羟基巴卡丁III - 9-Dihydro-13-acetylbaccatin III-科华智慧

1. 主信息

英文名:	9-Dihydro-13-acetylbaccatin III
中文名:	13-乙酰基-9-羟基巴卡丁III
CAS编号:	142203-65-4
化学分子式：	C₃₃H₄₂O₁₂
化学分子量：	630.7 g/mol
SMILES：	CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C
来源：	-
结构类型：	-
其它名称或标识：	7,9-dideacetyl baccatin VI 7,9-dideacetylbaccatin VI DDABVI

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%	280	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 87 91 0 1 0 0 0 0 0999 V2000 1.8813 0.6993 -3.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -1.0923 -1.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 0.5587 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -0.0429 3.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 2.0776 -3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 2.7807 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 1.0436 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 -3.2086 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.8452 -3.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 2.7148 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 0.3428 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.0159 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 0.5792 -0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2078 1.6680 -1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9460 0.2252 -1.6305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3432 0.7166 0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5683 0.1861 -3.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2288 -0.2957 1.9201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6648 1.2149 -2.6001 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4715 1.8666 -0.2033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5171 1.1230 -3.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -0.0739 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.0803 -2.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.6325 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5198 -0.4315 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 3.0724 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -1.7864 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -2.5297 0.8672 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3439 -1.6690 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.3220 2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.0272 3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -2.2443 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -1.6002 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.6412 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 0.8373 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -1.8292 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 1.3513 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -4.4462 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6590 1.3123 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 -5.0313 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 2.3808 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 0.0494 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 2.1087 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -0.2228 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 0.8069 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -0.3294 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 1.7192 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -0.8076 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 0.2270 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1487 2.4142 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 2.1264 -3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 0.7786 -4.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 2.1609 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 0.8101 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 0.2233 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 3.1051 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 3.8256 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 3.4183 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 -1.8913 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -2.3481 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -3.2813 1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 1.3433 3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 2.1470 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 1.5698 3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 -0.8213 4.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 -0.8849 3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 -2.0906 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.7274 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 1.6833 -4.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 3.6852 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -2.0922 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.8205 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -3.3208 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -2.6519 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -0.9398 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -2.1461 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 0.7527 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 1.1415 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5338 2.3833 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -5.0343 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -6.0651 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -4.4577 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 3.3996 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.7649 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9181 2.9101 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1018 -1.2353 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 0.5951 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 18 1 0 0 0 0 4 68 1 0 0 0 0 5 19 1 0 0 0 0 5 69 1 0 0 0 0 6 20 1 0 0 0 0 6 70 1 0 0 0 0 7 24 1 0 0 0 0 7 35 1 0 0 0 0 8 28 1 0 0 0 0 8 38 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 35 2 0 0 0 0 12 38 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 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 36 1 0 0 0 0 34 37 1 0 0 0 0 35 39 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 43 1 0 0 0 0 41 83 1 0 0 0 0 42 44 2 0 0 0 0 42 84 1 0 0 0 0 43 45 2 0 0 0 0 43 85 1 0 0 0 0 44 45 1 0 0 0 0 44 86 1 0 0 0 0 45 87 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,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

4.2 InChl

InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1

4.3 InChlKey

WPPPFZJNKLMYBW-FAEUQDRCSA-N

4.4 Canonical SMILES

CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 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 C -1.73205 -3.33067e-16 0 0
M  V30 7 C -1.73205 -1 0 0
M  V30 8 C -0.866025 -1.5 0 0
M  V30 9 C 0 -1 0 0
M  V30 10 C 0 0 0 0
M  V30 11 C -0.866025 0.5 0 0
M  V30 12 C -0.607206 1.46593 0 0
M  V30 13 C -1.10721 2.33195 0 0
M  V30 14 C -2.07313 2.59077 0 0
M  V30 15 C -1.69045 3.51465 0 0
M  V30 16 C -2.68189 3.38412 0 0
M  V30 17 C -1.39327 3.10292 0 0
M  V30 18 C -2.1744 3.35996 0 0
M  V30 19 O -2.30492 4.3514 0 0
M  V30 20 C -3.2288 4.73409 0 0
M  V30 21 O -3.35933 5.72553 0 0
M  V30 22 C -4.02216 4.12532 0 0
M  V30 23 O -0.130107 2.11917 0 0
M  V30 24 O 0.384239 1.59645 0 0
M  V30 25 C 0.766922 2.52033 0 0
M  V30 26 O 0.158161 3.31368 0 0
M  V30 27 C 1.75837 2.65086 0 0
M  V30 28 C 2.36713 1.8575 0 0
M  V30 29 C 3.35857 1.98803 0 0
M  V30 30 C 3.74126 2.91191 0 0
M  V30 31 C 3.1325 3.70526 0 0
M  V30 32 C 2.14105 3.57474 0 0
M  V30 33 C 1 -0 0 0
M  V30 34 O 1 -1 0 0
M  V30 35 O -0.258819 0.965926 0 0
M  V30 36 C -1.22474 1.22474 0 0
M  V30 37 O -1.93185 0.517638 0 0
M  V30 38 C -1.48356 2.19067 0 0
M  V30 39 O -2.59808 -1.5 0 0
M  V30 40 C -1.34937 0.92388 0 0
M  V30 41 O -3.30674 -0.534534 0 0
M  V30 42 O -4.18942 0.994318 0 0
M  V30 43 C -4.79818 1.78767 0 0
M  V30 44 O -4.4155 2.71155 0 0
M  V30 45 C -5.78963 1.65715 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 18
M  V30 3 2 2 3
M  V30 4 1 3 14
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 42
M  V30 8 1 5 6
M  V30 9 1 5 41
M  V30 10 1 6 11
M  V30 11 1 6 7
M  V30 12 1 6 40
M  V30 13 1 7 8
M  V30 14 1 7 39
M  V30 15 1 8 9
M  V30 16 1 9 34
M  V30 17 1 9 10
M  V30 18 1 10 11
M  V30 19 1 10 33
M  V30 20 1 10 35
M  V30 21 1 11 12
M  V30 22 1 12 13
M  V30 23 1 12 24
M  V30 24 1 13 14
M  V30 25 1 13 17
M  V30 26 1 13 23
M  V30 27 1 14 15
M  V30 28 1 14 16
M  V30 29 1 17 18
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 2 20 21
M  V30 33 1 20 22
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 25 27
M  V30 37 1 27 32
M  V30 38 2 27 28
M  V30 39 1 28 29
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 33 34
M  V30 44 1 35 36
M  V30 45 2 36 37
M  V30 46 1 36 38
M  V30 47 1 42 43
M  V30 48 2 43 44
M  V30 49 1 43 45
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