CAS号:52438-12-7-异丁酰紫草素 - Isobutyrylshikonin-科华智慧

1. 主信息

英文名:	Isobutyrylshikonin
中文名:	异丁酰紫草素
CAS编号:	52438-12-7
化学分子式：	C₂₀H₂₂O₆
化学分子量：	358.4 g/mol
SMILES：	CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
来源：	-
结构类型：	-
其它名称或标识：	isobutyrylshikonin

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	10mg	HPLC≥98%	1536	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 48 49 0 1 0 0 0 0 0999 V2000 2.1148 -0.5384 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 1.3454 1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -1.2749 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 2.0046 2.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -0.6962 -1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -2.4918 -0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.1386 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0278 0.0645 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 1.5681 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.7512 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 0.6902 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 0.0078 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -0.5854 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -0.6644 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 1.6415 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -2.4432 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -1.8643 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 1.3241 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -0.0420 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 1.7473 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 1.2727 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 0.5911 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -2.2689 2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -3.9138 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0005 1.8163 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 1.8200 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 -0.3852 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 2.1765 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 2.0801 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -1.0847 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -1.9002 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 1.5829 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 1.7618 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -2.6566 3.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -2.7928 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 -1.2104 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -4.3146 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -4.0371 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -4.5222 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 0.5566 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 2.7517 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 0.9776 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 1.7731 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 1.6701 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 1.0486 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 2.7960 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 1.9755 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 -1.1021 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 31 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 40 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate

4.2 InChl

InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1

4.3 InChlKey

BVRYLTBIGIAADD-MRXNPFEDSA-N

4.4 Canonical SMILES

CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

4.5 lsomeric SMILES

CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 3.4641 2 0 0
M  V30 3 C 3.4641 3 0 0
M  V30 4 C 2.59808 1.5 0 0
M  V30 5 O 1.73205 2 0 0
M  V30 6 O 2.59808 0.5 0 0
M  V30 7 C 1.73205 7.77156e-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 0.866025 -2.5 0 0
M  V30 11 C 1.73205 -3 0 0
M  V30 12 C 2.66454e-15 -3 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 C 4.44089e-16 2 0 0
M  V30 16 O 4.44089e-16 3 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -1.73205 2 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -2.59808 0.5 0 0
M  V30 21 C -1.73205 3.33067e-16 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O -1.11022e-15 -1 0 0
M  V30 25 O -1.73205 -1 0 0
M  V30 26 O -1.73205 3 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 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 13
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 10 12
M  V30 13 1 13 23
M  V30 14 2 13 14
M  V30 15 1 14 15
M  V30 16 2 15 16
M  V30 17 1 15 17
M  V30 18 1 17 22
M  V30 19 2 17 18
M  V30 20 1 18 19
M  V30 21 1 18 26
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 2 21 22
M  V30 25 1 21 25
M  V30 26 1 22 23
M  V30 27 2 23 24
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
牛大力	Millettiae Speciosae Radix	-
蛇床子	Common Cnidium Fruit	Fructus Cnidii
土荆皮	Pseudolaricis Cortex	-
新藏假紫草	Sinkiang-Tibet Arnebia	Arnebia euchroma
紫草	Arnebia Root Gromwell Root	Radix Arnebiae seu Lithospermi

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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