CAS号:5508-58-7-穿心莲内酯 - Andrographolide-科华智慧

1. 主信息

英文名:	Andrographolide
中文名:	穿心莲内酯
CAS编号:	5508-58-7
化学分子式：	C₂₀H₃₀O₅
化学分子量：	350.4 g/mol
SMILES：	CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
来源：	穿心莲
结构类型：	二萜类
其它名称或标识：	17-hydro-9-dehydro-andrographolide andrographolide isoandrographolide

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≥98%	66	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	200	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	320	点击购买	2-8℃	现货	-
科华智慧	1g	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	5g	98%	144	点击购买	2-8℃	现货	-
科华智慧	25g	98%	480	点击购买	2-8℃	现货	-
科华智慧	100g	98%	1440	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 55 57 0 1 0 0 0 0 0999 V2000 -5.2540 1.7363 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 0.2452 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 0.3830 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.5288 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 -1.2113 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 0.3088 -0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3530 -0.7179 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8461 -0.2218 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1595 -0.2838 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4957 1.6678 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 1.1765 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -2.1164 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.1828 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 0.5452 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -2.6582 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -1.6725 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -0.2059 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -1.1872 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 0.6702 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -2.0426 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 0.0812 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 0.3184 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 1.2308 -0.8102 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0322 -0.2856 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 1.5282 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -0.8512 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -0.4441 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 2.4359 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 1.5729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 1.0491 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.0903 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -2.8353 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 3.1225 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.4498 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.1583 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.3829 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.0993 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -3.6168 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -2.8709 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.2040 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.4731 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -2.1609 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -1.3614 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.7885 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 1.6052 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.9239 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 2.5781 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.3735 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -3.0574 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.5657 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 0.2394 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 2.1380 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 1.6641 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.4027 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1325 -2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 51 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 55 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

4.2 InChl

InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

4.3 InChlKey

BOJKULTULYSRAS-OTESTREVSA-N

4.4 Canonical SMILES

CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O

4.5 lsomeric SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.7026 -0.494522 0 0
M  V30 2 C 3.56863 -0.994522 0 0
M  V30 3 C 3.56863 0.0054781 0 0
M  V30 4 C 4.43466 0.505478 0 0
M  V30 5 C 5.30068 0.0054781 0 0
M  V30 6 C 5.30068 -0.994522 0 0
M  V30 7 C 4.43466 -1.49452 0 0
M  V30 8 C 4.43466 -2.49452 0 0
M  V30 9 C 3.56863 -2.99452 0 0
M  V30 10 C 2.7026 -2.49452 0 0
M  V30 11 C 1.83658 -2.99452 0 0
M  V30 12 C 2.7026 -1.49452 0 0
M  V30 13 C 1.83658 -0.994522 0 0
M  V30 14 C 0.970554 -1.49452 0 0
M  V30 15 C 0.104528 -0.994522 0 0
M  V30 16 C -0.809017 -1.40126 0 0
M  V30 17 C -1.47815 -0.658114 0 0
M  V30 18 O -0.978148 0.207912 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 0.743145 0.669131 0 0
M  V30 21 O -1.01693 -2.37941 0 0
M  V30 22 C 5.80068 -1.86055 0 0
M  V30 23 C 6.30068 -0.994522 0 0
M  V30 24 O 6.80068 -1.86055 0 0
M  V30 25 O 6.16671 0.505478 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 12
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 25
M  V30 9 1 6 7
M  V30 10 1 6 22
M  V30 11 1 6 23
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 2 10 11
M  V30 16 1 10 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 15 19
M  V30 21 1 15 16
M  V30 22 1 16 17
M  V30 23 1 16 21
M  V30 24 1 17 18
M  V30 25 1 18 19
M  V30 26 2 19 20
M  V30 27 1 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
蝉蜕	Cicada Slough	Periostracum Cicadae
沉香	Oily wood of Agalloch Eaglewood	Lignum Aquilariae Resitum
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
穿心莲叶	Powder of green chiretta leaves	Folium Andrographitis
穿心莲	Elongate Andrographis	Andrographis elongata
紫苏	Perilla Frutescens	-

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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