CAS号:15404-76-9-二甲基倒捻子素;Β-倒捻子素类似物1号

1. 主信息

英文名:	3,6-Dimethylmangostin
中文名:	二甲基倒捻子素;Β-倒捻子素类似物1号
CAS编号:	15404-76-9
化学分子式：	C₂₆H₃₀O₆
化学分子量：	438.5 g/mol
SMILES：	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC=C(C)C)OC)C
来源：	-
结构类型：	-
其它名称或标识：	-

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	5mg	HPLC≥98%	1200	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 62 64 0 0 0 0 0 0 0999 V2000 0.2222 -2.2886 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 -0.1199 -0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 1.7821 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -2.1466 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -2.7347 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 1.6091 -0.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -0.3692 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 0.1690 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -0.2126 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.6914 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.4452 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -1.5439 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -0.1687 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 0.4803 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 1.5795 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -0.6264 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -1.5002 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 -2.4826 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 -2.1881 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 -1.9497 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 0.5601 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 2.5428 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 1.2585 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 3.8398 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 1.0462 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 4.7468 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 4.5007 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -0.7667 -1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 -2.8320 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -2.7301 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 1.7820 2.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2376 0.0094 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 1.6333 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.8762 -1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -3.5148 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -3.2258 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 1.3236 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -0.1102 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 2.1363 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 2.0325 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 2.1262 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 4.2171 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 5.5834 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 5.1463 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 3.9528 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 4.6467 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 5.4849 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -1.2790 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -1.4691 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 -0.0003 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -2.2613 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0761 -2.9926 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -3.8059 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -3.3885 2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 -3.1079 2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6678 -1.7218 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 2.5060 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7060 2.3291 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9969 1.0796 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 -0.1881 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 -0.9301 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2726 0.3451 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 41 1 0 0 0 0 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 18 2 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

InChI=1S/C26H30O6/c1-14(2)8-10-16-18(29-5)12-20-23(24(16)27)25(28)22-17(11-9-15(3)4)26(31-7)21(30-6)13-19(22)32-20/h8-9,12-13,27H,10-11H2,1-7H3

4.3 InChlKey

FCIKYGUVHWZSJV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)CC=C(C)C)OC)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 C 5.19615 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 3.4641 2 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 1.73205 -1.55431e-15 0 0
M  V30 8 C 0.866025 0.5 0 0
M  V30 9 C 0.866025 1.5 0 0
M  V30 10 C 1.73205 2 0 0
M  V30 11 O 1.73205 3 0 0
M  V30 12 C 2.30756e-15 2 0 0
M  V30 13 O 3.46133e-15 3 0 0
M  V30 14 C -0.866025 1.5 0 0
M  V30 15 C -1.73205 2 0 0
M  V30 16 C -2.59808 1.5 0 0
M  V30 17 C -2.59808 0.5 0 0
M  V30 18 C -1.73205 2.88658e-15 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O -3.4641 4.44089e-15 0 0
M  V30 22 C -3.4641 -1 0 0
M  V30 23 O -3.4641 2 0 0
M  V30 24 C -4.33013 1.5 0 0
M  V30 25 C -1.73205 3 0 0
M  V30 26 C -2.59808 3.5 0 0
M  V30 27 C -2.59808 4.5 0 0
M  V30 28 C -1.73205 5 0 0
M  V30 29 C -3.4641 5 0 0
M  V30 30 O 3.4641 -3.10862e-15 0 0
M  V30 31 C 3.4641 -1 0 0
M  V30 32 C 6.06218 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 32
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 30
M  V30 10 2 7 8
M  V30 11 1 8 20
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 12
M  V30 15 1 10 11
M  V30 16 2 12 13
M  V30 17 1 12 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 1 15 25
M  V30 22 2 16 17
M  V30 23 1 16 23
M  V30 24 1 17 18
M  V30 25 1 17 21
M  V30 26 2 18 19
M  V30 27 1 19 20
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 25 26
M  V30 31 2 26 27
M  V30 32 1 27 28
M  V30 33 1 27 29
M  V30 34 1 30 31
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
乔木状黄牛木	Genonggang	Cratoxylum arborescens

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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