CAS号:79233-15-1-去氧穿心莲内酯 - Deoxyandrographolide-科华智慧

1. 主信息

英文名:	Deoxyandrographolide
中文名:	去氧穿心莲内酯
CAS编号:	79233-15-1
化学分子式：	C₂₀H₃₀O₄
化学分子量：	334.4 g/mol
SMILES：	CC1=C(C2(CCC(C(C2CC1)(C)CO)O)C)CCC3=CCOC3=O
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%	1280	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 54 56 0 1 0 0 0 0 0999 V2000 4.0382 2.6209 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 0.6669 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 0.8004 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -1.2312 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -0.6636 -0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9107 -0.1270 0.5820 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3914 0.2474 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6068 1.3210 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 1.6988 -0.7455 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3856 -2.1323 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 2.2320 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 -1.0551 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -0.1285 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -2.9955 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 0.2277 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -0.2699 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -2.3476 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -0.4497 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -3.2904 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 0.1157 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.7167 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 1.9694 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -0.0423 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4168 2.1160 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -0.6812 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 1.3055 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 1.7927 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 1.7167 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.5329 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -2.2401 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 2.3945 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 3.2286 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 0.4731 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 0.2887 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.1380 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -3.2858 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -3.9220 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 -0.7794 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 0.8925 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -0.4599 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 0.4567 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 -1.2043 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 0.3207 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -1.1996 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 3.4878 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -4.1032 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -2.8229 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -3.7295 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 0.8860 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -0.6650 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 0.6453 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 2.7793 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 2.4280 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 2.8074 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 45 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

4.2 InChl

InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1

4.3 InChlKey

DAXSYTVXDSOSIE-HNJRGHQBSA-N

4.4 Canonical SMILES

CC1=C(C2(CCC(C(C2CC1)(C)CO)O)C)CCC3=CCOC3=O

4.5 lsomeric SMILES

CC1=C([C@@]2(CC[C@H]([C@@]([C@H]2CC1)(C)CO)O)C)CCC3=CCOC3=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.6456 1.59326 0 0
M  V30 2 C -3.51162 1.09326 0 0
M  V30 3 C -3.51162 0.0932634 0 0
M  V30 4 C -4.37765 -0.406737 0 0
M  V30 5 C -4.37765 -1.40674 0 0
M  V30 6 C -5.24367 -1.90674 0 0
M  V30 7 C -6.1097 -1.40674 0 0
M  V30 8 C -6.1097 -0.406737 0 0
M  V30 9 C -5.24367 0.0932634 0 0
M  V30 10 C -5.24367 1.09326 0 0
M  V30 11 C -4.37765 1.59326 0 0
M  V30 12 C -6.6097 0.459289 0 0
M  V30 13 C -7.1097 -0.406737 0 0
M  V30 14 O -7.6097 0.459289 0 0
M  V30 15 O -6.97572 -1.90674 0 0
M  V30 16 C -3.51162 -0.906737 0 0
M  V30 17 C -2.6456 -0.406737 0 0
M  V30 18 C -1.77957 0.0932634 0 0
M  V30 19 C -0.913545 -0.406737 0 0
M  V30 20 C -0.809017 -1.40126 0 0
M  V30 21 C 0.169131 -1.60917 0 0
M  V30 22 O 0.669131 -0.743145 0 0
M  V30 23 C 0 0 0 0
M  V30 24 O 0.207912 0.978148 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 17
M  V30 6 1 4 9
M  V30 7 1 4 5
M  V30 8 1 4 16
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 15
M  V30 13 1 8 9
M  V30 14 1 8 12
M  V30 15 1 8 13
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 13 14
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 23
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 1 21 22
M  V30 25 1 22 23
M  V30 26 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
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
冬虫夏草	Chinese Caterpillar Fungus	Cordyceps
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis

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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