CAS号:134418-28-3-脱水穿心莲内酯 - 2(3H)-Furanone, 3-(2-((1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)-, (3E)--科华智慧

1. 主信息

英文名:	2(3H)-Furanone, 3-(2-((1S,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)ethylidene)-, (3E)-
中文名:	脱水穿心莲内酯
CAS编号:	134418-28-3
化学分子式：	C₂₀H₂₈O₄
化学分子量：	332.4 g/mol
SMILES：	CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=O)(C)CO)O
来源：	-
结构类型：	-
其它名称或标识：	dehydroandrographolide

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	200mg	HPLC≥98%	720	点击购买	2-8℃,避光	现货	-
科华智慧	20mg	HPLC≥95%	64	点击购买	2-8℃,避光	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 52 54 0 1 0 0 0 0 0999 V2000 -4.8876 -0.3890 -1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 1.1768 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 0.8775 -0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -1.3104 0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -0.9729 0.4231 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6654 0.4934 0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1723 0.6494 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3864 -0.9868 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6045 -1.9134 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.4024 -1.4441 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2117 1.4867 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 -1.8279 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -1.5394 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 1.4474 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 0.0460 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 0.5687 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 2.0543 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.7797 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -0.2759 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -1.0058 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.0800 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 1.2457 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -0.2949 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 1.7328 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 0.7846 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 -1.9886 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -2.9517 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -1.6583 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 -0.1214 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 1.2796 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 2.5120 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -2.4905 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -2.2144 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -0.8985 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -2.5228 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.6896 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 2.0989 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.8751 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 1.1127 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 -0.4568 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 2.1414 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 2.2696 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3555 2.8516 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 0.1900 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -1.5296 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -1.0227 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -1.2912 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8226 0.4692 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 -1.9893 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0127 1.1257 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 1.7631 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 2.7101 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 46 1 0 0 0 0 2 16 1 0 0 0 0 2 50 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 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3E)-3-[2-[(1S,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]furan-2-one

4.2 InChl

InChI=1S/C20H28O4/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/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1

4.3 InChlKey

YIIRVUDGRKEWBV-CZUXAOBFSA-N

4.4 Canonical SMILES

CC12CCC(C(C1CCC(=C)C2CC=C3C=COC3=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=COC3=O)(C)CO)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 2.7026 -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 C 5.80068 -1.86055 0 0
M  V30 22 C 6.30068 -0.994522 0 0
M  V30 23 O 6.80068 -1.86055 0 0
M  V30 24 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 24
M  V30 9 1 6 7
M  V30 10 1 6 21
M  V30 11 1 6 22
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 2 16 17
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 2 19 20
M  V30 26 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型