CAS号:42895-58-9-脱水穿心莲内酯 - 14-Deoxy-11,12-didehydroandrographolide-科华智慧

1. 主信息

英文名:	14-Deoxy-11,12-didehydroandrographolide
中文名:	脱水穿心莲内酯
CAS编号:	42895-58-9
化学分子式：	C₂₀H₂₈O₄
化学分子量：	332.4 g/mol
SMILES：	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
来源：	穿心莲
结构类型：	二萜类
其它名称或标识：	14-deoxy-11,12-didehydroandrographolide

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%	960	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 52 54 0 1 0 0 0 0 0999 V2000 -4.3003 -2.5264 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -0.9575 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1463 -0.8796 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 0.4727 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 0.0749 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2047 0.6590 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5170 -0.2101 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7395 -1.3999 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.9384 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1662 -1.6782 -0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4088 2.1559 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -2.2546 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.1248 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 2.9890 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 2.4117 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.1459 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.3115 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 0.4093 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 3.1773 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.0094 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -0.5162 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -1.3153 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -0.2293 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.6021 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 0.6459 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -1.8670 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.4308 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.8955 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.7140 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 2.2862 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 2.5694 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -3.2683 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -2.3869 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -0.1454 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.1145 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.5897 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 4.0229 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 3.0232 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.8733 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 -0.5049 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 1.2875 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 0.4163 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -0.3682 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 0.3653 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -3.4190 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 2.8023 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 4.2197 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -1.8780 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 0.0485 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -1.7170 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -1.2366 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7862 -2.6674 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 45 1 0 0 0 0 2 16 1 0 0 0 0 2 48 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 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 18 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 2 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 20 21 1 0 0 0 0 20 49 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 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-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/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1

4.3 InChlKey

XMJAJFVLHDIEHF-CRBRZBHVSA-N

4.4 Canonical SMILES

CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O

4.5 lsomeric SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=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 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 19
M  V30 21 2 15 16
M  V30 22 1 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

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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
穿心莲	all-grass of Common Androgrphis	Herba andrographitis
急性子	seed of Garden Balsam	Semen Impatientis

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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