CAS号:96850-30-5-毛萼结晶甲 - maoecrystal A-科华智慧

1. 主信息

英文名:	maoecrystal A
中文名:	毛萼结晶甲
CAS编号:	96850-30-5
化学分子式：	C₂₂H₂₈O₆
化学分子量：	388.5 g/mol
SMILES：	CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O
来源：	-
结构类型：	-
其它名称或标识：	maoecrystal A

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%	1680	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 56 60 0 1 0 0 0 0 0999 V2000 -3.4327 1.5764 -0.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 -0.3399 0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -2.8031 -1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -2.4415 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 1.0228 2.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 -2.2212 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.6103 0.3568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2649 0.7026 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0566 -0.0352 -0.6892 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8014 -0.8286 -0.0111 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3770 -0.8303 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 0.7769 -1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 2.1522 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -1.4444 -1.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9981 1.9396 -1.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5916 -0.1256 -0.4066 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8995 0.5340 0.3834 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9974 1.6614 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -1.4132 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 0.8543 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 2.8635 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 0.8694 1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.2076 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -0.9891 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 -1.9936 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 1.6580 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 -1.4317 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -1.5316 2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 0.1622 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 -1.4625 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 1.1119 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.1912 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 2.1042 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 2.7767 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -0.9145 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 2.4870 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 -0.8874 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 0.5614 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 2.6824 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 1.5552 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 3.2813 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 3.7170 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 0.1494 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 1.8794 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 -0.8512 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 -0.2561 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -1.9867 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0702 -1.9613 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -2.9624 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -1.9675 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -3.2675 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1187 1.0681 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 2.6260 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -0.6422 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -2.4107 2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -1.6416 3.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 11 25 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 21 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,5R,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate

4.2 InChl

InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12-,13-,15-,16+,17-,19-,21-,22-/m1/s1

4.3 InChlKey

DCULYKVTBAXAER-XETVFITMSA-N

4.4 Canonical SMILES

CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(C4C35COC(C4(C)C)CC5=O)O

4.5 lsomeric SMILES

CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.80328 -1.88767 0 0
M  V30 2 C 4.38979 -1.17127 0 0
M  V30 3 O 4.80346 -0.454983 0 0
M  V30 4 O 3.56263 -1.17117 0 0
M  V30 5 C 3.14914 -0.454776 0 0
M  V30 6 C 3.54288 0.227012 0 0
M  V30 7 C 4.37004 0.226908 0 0
M  V30 8 C 3.14931 0.908899 0 0
M  V30 9 C 2.36205 1.36356 0 0
M  V30 10 C 1.57467 0.909097 0 0
M  V30 11 C 1.57456 -2.00231e-05 0 0
M  V30 12 C 2.36182 -0.454677 0 0
M  V30 13 C 3.14919 -0.000217524 0 0
M  V30 14 C 2.3617 -1.36379 0 0
M  V30 15 O 3.07799 -1.77746 0 0
M  V30 16 C 1.57433 -1.81825 0 0
M  V30 17 C 0.787068 -1.3636 0 0
M  V30 18 C 0.787182 -0.45448 0 0
M  V30 19 C 0.46569 -1.01122 0 0
M  V30 20 O -0.144535 -1.36344 0 0
M  V30 21 C -0.787434 -1.36335 0 0
M  V30 22 C -0.000161472 -1.81798 0 0
M  V30 23 C -0.000252028 -2.66928 0 0
M  V30 24 C -0.737456 -2.24355 0 0
M  V30 25 C -0.787229 -0.454389 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O 4.79809e-05 0.851299 0 0
M  V30 28 O 1.57422 -2.64541 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 12
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 8
M  V30 9 1 8 13
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 18
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 16 17
M  V30 20 1 16 28
M  V30 21 1 17 22
M  V30 22 1 17 18
M  V30 23 1 18 26
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 21 25
M  V30 29 1 22 23
M  V30 30 1 22 24
M  V30 31 1 25 26
M  V30 32 2 26 27
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