CAS号:87980-68-5-巨大戟醇-5,20-缩丙酮-3-当归酸酯

1. 主信息

英文名:	CID 92044470
中文名:	巨大戟醇-5,20-缩丙酮-3-当归酸酯
CAS编号:	87980-68-5
化学分子式：	C₂₈H₃₈O₆
化学分子量：	470.6 g/mol
SMILES：	CC=C(C)C(=O)OC1C(=CC23C1(C4C(=CC(C2=O)C5C(C5(C)C)CC3C)COC(O4)(C)C)O)C
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	10mg	HPLC≥98%	1920	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3200	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 72 76 0 1 0 0 0 0 0999 V2000 0.4211 0.2910 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -2.3206 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -0.3244 2.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 1.2418 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -4.3121 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 0.0431 -1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6955 0.5668 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2805 2.0375 -0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0595 1.4417 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -0.3122 -0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8175 2.4619 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 0.6719 1.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8881 2.1835 0.8775 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3674 -0.1904 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9281 -0.0348 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 1.1970 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5066 1.8632 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -1.7783 0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4582 -1.7800 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.0483 1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1230 0.5472 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -2.4162 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 3.0076 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 0.2305 2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 -3.9181 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 0.0865 3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -3.7492 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -4.0653 -1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -4.3872 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 1.0990 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 2.4314 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 3.2162 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 2.8310 -2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 2.0913 -3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 0.2829 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 2.6977 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 0.0024 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 2.0450 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 3.5454 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 2.6302 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.4864 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 0.7883 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 2.1340 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 1.0872 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 2.7896 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 2.0390 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -2.1403 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -2.3241 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -0.8168 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.7408 3.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 2.5729 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 4.0352 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 3.0784 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 -0.2945 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -4.3714 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -4.3326 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.9254 3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.2697 4.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 0.7993 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 -5.1445 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -3.6516 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -3.6207 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -3.9742 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -4.2086 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -5.4741 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 3.4762 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 2.6292 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 4.1467 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 3.7973 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 1.2490 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 1.7257 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 2.7780 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 54 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 30 1 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C28H38O6/c1-9-14(2)24(30)33-22-15(3)12-27-16(4)10-19-20(25(19,5)6)18(21(27)29)11-17-13-32-26(7,8)34-23(17)28(22,27)31/h9,11-12,16,18-20,22-23,31H,10,13H2,1-8H3/b14-9-/t16-,18+,19-,20+,22+,23-,27+,28?/m1/s1

4.3 InChlKey

STFFIQHUWFISBB-PDIBALFOSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C(=CC23C1(C4C(=CC(C2=O)C5C(C5(C)C)CC3C)COC(O4)(C)C)O)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23C1([C@H]4C(=C[C@H](C2=O)[C@H]5[C@H](C5(C)C)C[C@H]3C)COC(O4)(C)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.86071 -2.10051 0 0
M  V30 2 C -1.90965 -1.79149 0 0
M  V30 3 C -1.16651 -2.46062 0 0
M  V30 4 C -1.37442 -3.43877 0 0
M  V30 5 C -0.215449 -2.1516 0 0
M  V30 6 O 0.527696 -2.82073 0 0
M  V30 7 O -0.00753731 -1.17346 0 0
M  V30 8 C 0.943519 -0.864438 0 0
M  V30 9 C 1.54736 -1.30315 0 0
M  V30 10 C 2.1512 -0.864438 0 0
M  V30 11 C 1.92055 -0.154582 0 0
M  V30 12 C 1.17417 -0.154582 0 0
M  V30 13 C 0.64639 0.373194 0 0
M  V30 14 C 0.64639 1.11958 0 0
M  V30 15 C 1.17417 1.64736 0 0
M  V30 16 C 1.92055 1.64736 0 0
M  V30 17 C 1.48667 0.746387 0 0
M  V30 18 O 0.486669 0.746387 0 0
M  V30 19 C 2.89548 1.86988 0 0
M  V30 20 C 3.67731 1.24639 0 0
M  V30 21 C 3.82635 2.23522 0 0
M  V30 22 C 3.9754 3.22405 0 0
M  V30 23 C 4.75723 2.60056 0 0
M  V30 24 C 3.67731 0.246387 0 0
M  V30 25 C 2.89548 -0.377103 0 0
M  V30 26 C 3.118 -1.35203 0 0
M  V30 27 C -1.66533e-16 1.49277 0 0
M  V30 28 O -0.64639 1.11958 0 0
M  V30 29 C -0.64639 0.373194 0 0
M  V30 30 O -0 -0 0 0
M  V30 31 C -1.14639 -0.492832 0 0
M  V30 32 C -1.64639 0.373194 0 0
M  V30 33 O 1.24012 0.843241 0 0
M  V30 34 C 1.54736 -2.30315 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 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 12
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 9 34
M  V30 12 1 10 11
M  V30 13 1 11 17
M  V30 14 1 11 25
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 12 33
M  V30 18 1 13 30
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 27
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 19
M  V30 25 2 17 18
M  V30 26 1 19 21
M  V30 27 1 19 20
M  V30 28 1 20 21
M  V30 29 1 20 24
M  V30 30 1 21 22
M  V30 31 1 21 23
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 1 29 32
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