CAS号:72962-43-7-芸苔素内酯 - Brassinolide-科华智慧

1. 主信息

英文名:	Brassinolide
中文名:	芸苔素内酯
CAS编号:	72962-43-7
化学分子式：	C₂₈H₄₈O₆
化学分子量：	480.7 g/mol
SMILES：	CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
来源：	-
结构类型：	-
其它名称或标识：	24-epibrassinolide 2alpha,3alpha,22alpha,23alpha-tetrahydroxy-24alpha-methyl-B-homo-7-oxa-5alpha-cholestan-6-one brassinolide brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer

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≥95%	320	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥95%	960	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 82 85 0 1 0 0 0 0 0999 V2000 3.5913 -2.7144 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 3.4869 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 0.0151 2.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 1.1130 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -2.3384 -1.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 -0.0127 1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -0.1537 0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3133 -1.2000 0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7177 -1.1707 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3408 0.2597 0.1781 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9368 -0.5125 0.8212 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7830 0.4932 -0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0814 1.2252 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -2.4958 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 1.3915 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -2.0549 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 0.1020 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8089 -0.6013 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8764 -0.2890 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -2.2551 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 1.9031 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 0.5152 -2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 -0.2089 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 2.2071 -0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4790 -0.2969 1.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6522 1.1522 0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6146 -1.9435 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.6319 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8169 0.3661 0.7538 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3310 0.0327 -0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6116 0.8574 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -1.4751 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0497 0.6030 -2.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5027 2.3679 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.9814 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -1.3846 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 0.3680 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -0.2064 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 1.3740 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 2.0539 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -3.2153 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -2.9836 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 1.4784 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 2.3574 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -2.4521 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -2.4498 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 -0.2413 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -0.7584 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 0.5172 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.2521 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 -1.2329 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 -1.9487 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -3.1500 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 2.0163 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 2.6999 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 1.3910 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 0.5554 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.3714 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -0.9767 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -0.2124 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 2.2690 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.3852 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7030 1.3946 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 2.1432 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 2.0360 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 1.9500 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 1.4438 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9931 3.6674 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 0.3644 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -0.2798 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 0.4281 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4324 0.4990 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 0.5495 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 -1.7007 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3080 -1.8773 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 -2.0265 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3701 -0.4319 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2388 0.8225 -3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9050 1.2340 -2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 2.6125 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 2.7793 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 2.8875 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 70 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 27 2 0 0 0 0 6 29 1 0 0 0 0 6 73 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 26 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

4.2 InChl

InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1

4.3 InChlKey

IXVMHGVQKLDRKH-KNBKMWSGSA-N

4.4 Canonical SMILES

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

4.5 lsomeric SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.09788 -6.86459 0 0
M  V30 2 C -6.11973 -6.65668 0 0
M  V30 3 C -5.4506 -7.39982 0 0
M  V30 4 C -5.81072 -5.70562 0 0
M  V30 5 C -4.83257 -5.49771 0 0
M  V30 6 C -6.47985 -4.96248 0 0
M  V30 7 C -6.17083 -4.01142 0 0
M  V30 8 C -5.19268 -3.80351 0 0
M  V30 9 C -4.52355 -4.54665 0 0
M  V30 10 C -4.88366 -2.85245 0 0
M  V30 11 C -5.47145 -2.04343 0 0
M  V30 12 C -4.88366 -1.23442 0 0
M  V30 13 C -3.93261 -1.54343 0 0
M  V30 14 C -3.93261 -2.54343 0 0
M  V30 15 C -3.06658 -3.04343 0 0
M  V30 16 C -2.20056 -2.54343 0 0
M  V30 17 C -2.20056 -1.54343 0 0
M  V30 18 C -3.06658 -1.04343 0 0
M  V30 19 C -3.21562 -0.0546039 0 0
M  V30 20 O -2.53545 0.678448 0 0
M  V30 21 C -1.53825 0.603718 0 0
M  V30 22 O -1.03825 1.46974 0 0
M  V30 23 C -0.974928 -0.222521 0 0
M  V30 24 C -1.26968 -1.17809 0 0
M  V30 25 C -0.58951 -1.91115 0 0
M  V30 26 C 0.385418 -1.68862 0 0
M  V30 27 C 0.680173 -0.733052 0 0
M  V30 28 C 0 0 0 0
M  V30 29 O 1.6551 -0.510531 0 0
M  V30 30 O 1.06559 -2.42168 0 0
M  V30 31 C -1.56444 -0.222521 0 0
M  V30 32 C -3.52587 -3.45698 0 0
M  V30 33 O -6.83996 -3.26828 0 0
M  V30 34 O -7.45799 -5.17039 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 34
M  V30 8 1 7 8
M  V30 9 1 7 33
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 10 14
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 14 32
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 24
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 21 23
M  V30 29 1 23 28
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 1 24 31
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 26 30
M  V30 36 1 27 28
M  V30 37 1 27 29
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
芸薹	Caulis et Folium Brassicae campestris	-

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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