CAS号:33390-42-0-藤黄苷 - Gartanin-科华智慧

1. 主信息

英文名:	Gartanin
中文名:	藤黄苷
CAS编号:	33390-42-0
化学分子式：	C₂₃H₂₄O₆
化学分子量：	396.4 g/mol
SMILES：	CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C
来源：	-
结构类型：	-
其它名称或标识：	1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)xanthone gartanin

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≥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 53 55 0 0 0 0 0 0 0999 V2000 -1.8480 0.9573 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 1.5628 1.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -2.8370 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -3.0787 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -3.3411 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2789 2.1238 0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 1.2346 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 0.3772 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -0.9893 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -0.6446 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 0.7232 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -1.5062 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 2.7034 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 -1.8734 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -1.1848 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8239 -1.2330 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 0.1477 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 3.4607 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -1.9911 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -1.2112 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 0.7763 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 -1.3574 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 4.4378 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 0.0236 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -2.0850 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 5.1535 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 4.9065 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 -2.0527 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -3.2032 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 2.8812 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 3.0914 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -0.5571 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -2.1625 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 3.1738 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -0.4092 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9339 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 0.5007 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 2.4589 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -2.9744 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 4.7656 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 6.2228 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 5.0279 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 4.6334 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 4.5331 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 6.0021 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -1.2346 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -1.9119 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -2.9899 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 -3.0626 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -4.1528 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 -3.2921 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -3.6719 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 2.3772 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 52 1 0 0 0 0 6 21 1 0 0 0 0 6 53 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one

4.2 InChl

InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3

4.3 InChlKey

OJXQLGQIDIPMTE-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 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 -1.02696e-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 -3.34135e-16 2 0 0
M  V30 13 O 3.86976e-16 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 3.60822e-16 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 O -1.73205 -1 0 0
M  V30 22 O -1.73205 3 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -2.5 0 0
M  V30 26 C 1.38938e-15 -3 0 0
M  V30 27 C 1.73205 -3 0 0
M  V30 28 O 3.4641 -1.60982e-15 0 0
M  V30 29 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 29
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 28
M  V30 10 2 7 8
M  V30 11 1 7 23
M  V30 12 1 8 20
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 12
M  V30 16 1 10 11
M  V30 17 2 12 13
M  V30 18 1 12 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 1 15 22
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 2 18 19
M  V30 26 1 18 21
M  V30 27 1 19 20
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 25 26
M  V30 31 1 25 27
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
倒捻子	Mangosteen	Garcinia mangostana
天山竹子	Dulcin Garcinia	Garcinia dulcis

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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