CAS号:27548-93-2-巴卡亭III - Baccatin III-科华智慧

1. 主信息

英文名:	Baccatin III
中文名:	巴卡亭III
CAS编号:	27548-93-2
化学分子式：	C₃₁H₃₈O₁₁
化学分子量：	586.6 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)OC(=O)C
来源：	-
结构类型：	二萜类
其它名称或标识：	baccatin 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%	160	点击购买	2-8℃	现货	-
科华智慧	250mg	≥97%	544	点击购买	2-8℃	现货	-
科华智慧	1g	≥97%	1600	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 80 84 0 1 0 0 0 0 0999 V2000 -0.0259 3.8514 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 1.7065 0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -0.1437 -0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -2.7744 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 3.3072 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.5202 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -0.2448 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -0.3178 3.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 3.6573 0.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -1.9256 -2.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 0.2600 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 0.7893 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5227 2.0351 -0.1577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7767 1.1117 -1.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1904 3.3429 0.1958 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4257 -0.4548 -0.8209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3042 -1.8572 -0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4573 2.4176 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6468 3.2106 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -2.4122 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 2.8504 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 0.0011 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.9310 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 -1.4693 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 1.2505 -2.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -0.6923 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0989 -1.4937 2.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3533 -1.1841 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -3.8433 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -2.6469 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -0.4427 3.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.7778 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -1.1097 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 2.7303 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -0.9201 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 -1.0517 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -1.9258 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -2.2169 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 0.1655 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9912 -2.1626 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7547 0.2198 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5158 -0.9444 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 0.5940 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 4.0408 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -0.6131 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 2.1599 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 2.7099 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 4.2091 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 2.3582 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 3.2991 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -2.9659 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.3782 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 2.0756 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 1.4409 -3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 0.3399 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 0.1325 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 -2.2579 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -4.1904 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -3.8990 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -4.5790 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -2.9203 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -3.4719 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 -1.7888 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1409 -3.6284 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 3.7627 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8317 0.6232 3.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.8436 4.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 -0.5585 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 0.3479 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 3.6596 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 1.8940 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 2.6455 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -2.3718 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5977 -2.6957 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.4270 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -3.1719 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 1.0899 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 -3.0691 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 1.1694 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 -0.9019 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 32 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 17 1 0 0 0 0 4 64 1 0 0 0 0 5 18 1 0 0 0 0 5 65 1 0 0 0 0 6 26 1 0 0 0 0 6 35 1 0 0 0 0 7 22 2 0 0 0 0 8 27 1 0 0 0 0 8 69 1 0 0 0 0 9 32 2 0 0 0 0 10 33 2 0 0 0 0 11 35 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 31 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 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 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)-4,12-diacetyloxy-1,9,15-trihydroxy-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/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

4.3 InChlKey

OVMSOCFBDVBLFW-VHLOTGQHSA-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)OC(=O)C

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)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 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 2.22045e-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 2.77556e-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 40 C -4.79818 1.78767 0 0
M  V30 41 O -4.4155 2.71155 0 0
M  V30 42 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 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 44 1 39 40
M  V30 45 2 40 41
M  V30 46 1 40 42
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
浆果紫杉	Common Yew	Taxus baccata
苏门答腊红豆杉	Sumatran Yew	Taxus sumatrana
云南红豆杉	Yunnan Yew	Taxus yunnanensis
紫杉	Japanese Yew	Taxus cuspidata

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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