CAS号:786593-06-4-脱水穿心莲内酯琥珀酸半酯 - Dehydroandrographolide succinate-科华智慧

1. 主信息

英文名:	Dehydroandrographolide succinate
中文名:	脱水穿心莲内酯琥珀酸半酯
CAS编号:	786593-06-4
化学分子式：	C₂₈H₃₆O₁₀
化学分子量：	532.6 g/mol
SMILES：	CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
来源：	-
结构类型：	二萜类
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	20mg	HPLC≥99%	108	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥99%	800	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 74 76 0 1 0 0 0 0 0999 V2000 -1.7908 -1.1110 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.4536 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -3.1648 -1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 2.7723 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 -2.2216 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -3.0282 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6857 -5.7225 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0139 -3.6135 0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3006 2.8230 1.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6456 1.4540 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 0.9192 -0.0839 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9844 1.3613 -1.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4961 0.8703 -0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9112 -0.6087 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 -0.6578 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4770 1.2457 -0.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1223 2.8668 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -1.0588 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 1.6459 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 3.2193 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 1.6469 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 2.7310 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.0709 -2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.7139 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 3.5822 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.2014 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.3967 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 2.0770 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 -2.7150 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5899 -0.7080 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9364 1.7670 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 -4.1579 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 -0.0436 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -2.1110 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 2.4889 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3966 -0.9388 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 -4.4447 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 2.1946 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 0.8408 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -1.1457 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.9314 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -1.1544 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 0.7348 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 3.4841 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 3.1515 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -0.6730 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -2.1495 0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 2.7334 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 1.4240 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 1.3342 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 2.7594 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 4.3038 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 1.2928 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 2.7192 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 0.6995 -3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 2.1267 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 0.5262 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.1048 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2696 3.2768 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 4.6286 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 -0.6238 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -2.5153 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -2.0305 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 2.0588 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 0.6826 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -4.3522 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -4.8443 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3443 1.0162 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 2.1702 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7982 3.5716 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4184 -0.6589 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2994 -0.9857 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5965 -5.8941 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2125 2.6162 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 6 34 2 0 0 0 0 7 37 1 0 0 0 0 7 73 1 0 0 0 0 8 37 2 0 0 0 0 9 38 1 0 0 0 0 9 74 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 25 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 37 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid

4.2 InChl

InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1

4.3 InChlKey

YTHKMAIVPFVDNU-GPTWTFMPSA-N

4.4 Canonical SMILES

CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O

4.5 lsomeric SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.51162 -0.906737 0 0
M  V30 2 C -4.37765 -0.406737 0 0
M  V30 3 C -4.37765 -1.40674 0 0
M  V30 4 C -5.24367 -1.90674 0 0
M  V30 5 C -6.1097 -1.40674 0 0
M  V30 6 C -6.1097 -0.406737 0 0
M  V30 7 C -5.24367 0.0932634 0 0
M  V30 8 C -5.24367 1.09326 0 0
M  V30 9 C -4.37765 1.59326 0 0
M  V30 10 C -3.51162 1.09326 0 0
M  V30 11 C -2.6456 1.59326 0 0
M  V30 12 C -3.51162 0.0932634 0 0
M  V30 13 C -2.6456 -0.406737 0 0
M  V30 14 C -1.77957 0.0932634 0 0
M  V30 15 C -0.913545 -0.406737 0 0
M  V30 16 C -0.809017 -1.40126 0 0
M  V30 17 C 0.169131 -1.60917 0 0
M  V30 18 O 0.669131 -0.743145 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 0.207912 0.978148 0 0
M  V30 21 C -6.6097 0.459289 0 0
M  V30 22 C -7.1097 -0.406737 0 0
M  V30 23 O -7.6097 0.459289 0 0
M  V30 24 C -7.1097 1.32531 0 0
M  V30 25 O -6.1097 1.32531 0 0
M  V30 26 C -7.6097 2.19134 0 0
M  V30 27 C -7.1097 3.05736 0 0
M  V30 28 C -7.6097 3.92339 0 0
M  V30 29 O -7.1097 4.78942 0 0
M  V30 30 O -8.6097 3.92339 0 0
M  V30 31 O -6.97572 -1.90674 0 0
M  V30 32 C -7.84175 -1.40674 0 0
M  V30 33 O -7.84175 -0.406737 0 0
M  V30 34 C -8.70777 -1.90674 0 0
M  V30 35 C -9.5738 -1.40674 0 0
M  V30 36 C -9.5738 -0.406737 0 0
M  V30 37 O -8.70777 0.0932634 0 0
M  V30 38 O -10.4398 0.0932634 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 31
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 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 1 26 27
M  V30 31 1 27 28
M  V30 32 2 28 29
M  V30 33 1 28 30
M  V30 34 1 31 32
M  V30 35 2 32 33
M  V30 36 1 32 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 2 36 37
M  V30 40 1 36 38
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

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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