CAS号:78821-43-9-24-表油菜素内酯 - 24-epi-Brassinolide-科华智慧

1. 主信息

英文名:	24-epi-Brassinolide
中文名:	24-表油菜素内酯
CAS编号:	78821-43-9
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：	合成化合物
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)	环境要求	货期	说明
科华智慧	100mg	高纯，92%	384	-20℃	现货	-
科华智慧	500mg	高纯，92%	1152	-20℃	现货	-
科华智慧	1g	高纯，92%	1920	-20℃	现货	-
科华智慧	5g	高纯，92%	5600	-20℃	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 3.3291 -2.7640 0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2779 3.1981 -0.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 1.1301 2.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 1.2063 1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.8379 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 1.1097 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 0.1160 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1725 -0.8359 0.8163 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5828 -1.0607 0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3168 0.3240 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0171 0.0468 0.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7813 0.2911 -0.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0219 1.4858 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.0455 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 1.4088 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1597 -1.4530 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 0.6257 0.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7095 -0.7410 0.2029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9125 -0.3512 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -2.0301 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.7313 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 -0.0382 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 -0.5214 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 1.8530 -0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5378 0.5263 0.9826 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6835 0.9047 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4166 -2.1906 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 2.0879 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8125 1.1766 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3335 0.5618 -0.9360 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4283 -0.9968 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 1.2166 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.5833 -2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3581 -1.5513 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -0.3867 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.5094 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 0.6693 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 0.5742 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 1.8785 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 2.2393 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -2.5906 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -2.7516 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 1.2466 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 2.4017 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -1.9741 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -1.5882 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 0.0740 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -0.6480 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 0.3872 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.5172 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -1.2914 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -1.5479 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 -2.8021 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.1227 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 2.4277 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 0.7670 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -0.1792 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 -0.9519 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 -1.2012 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 -0.7931 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 1.6462 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7351 -0.5249 1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 1.0142 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.6206 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 2.6586 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 2.1530 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 2.2509 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7641 3.7733 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5788 0.7954 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 1.0177 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.1166 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -1.3949 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5538 1.6875 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5415 2.3079 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4905 0.9478 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8715 0.9334 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -1.1842 -3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8913 -1.3726 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -2.6724 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 -1.3361 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 -1.1533 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4266 -2.6426 0.1387 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,5R)-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-/m1/s1

4.3 InChlKey

IXVMHGVQKLDRKH-QHBHMFGVSA-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

补充中

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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