CAS号:138809-10-6-13α(21)-环氧宽缨酮

1. 主信息

英文名:	Pasakbumin B
中文名:	13α(21)-环氧宽缨酮
CAS编号:	138809-10-6
化学分子式：	C₂₀H₂₄O₁₀
化学分子量：	424.4 g/mol
SMILES：	CC1=CC(=O)C(C2(C1CC3C45C2C(C(C6(C4(C(C(=O)O3)O)O)CO6)O)(OC5)O)C)O
来源：	-
结构类型：	简单苯丙素类
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	5mg	HPLC≥98%	1600	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 54 59 0 1 0 0 0 0 0999 V2000 -0.8263 -1.8574 1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -1.3140 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 2.6310 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 1.2071 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -3.0739 0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.2123 -1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 1.4920 -1.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -2.3579 -1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 3.5295 -1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -1.4180 -1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 0.3303 0.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1067 -0.5968 -0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2561 0.4427 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8723 -0.9448 -0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5749 -1.9372 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6784 -0.4361 0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2958 1.7464 1.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9349 -2.0788 -0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9429 -0.4690 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 1.0989 0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3501 -1.1191 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 1.7998 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 1.2260 -1.1446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4657 -0.9619 -1.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1868 -1.1864 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 2.5648 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 1.3762 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -0.6781 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 0.5509 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 2.6456 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -0.4078 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 2.2249 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -3.0177 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -0.2408 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.3285 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 1.5460 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -0.2523 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.9972 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 1.3753 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 2.8587 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 0.6715 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 -0.4750 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -2.2475 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -1.1448 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7953 -0.7653 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 0.6152 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -3.8537 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -2.9190 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 0.7507 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 1.9378 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -2.8151 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 3.5158 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 2.7725 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 2.6466 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 47 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 26 2 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethylspiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-9,16-dione

4.2 InChl

InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1

4.3 InChlKey

MOCOVNGOINOTNW-NURDAXFGSA-N

4.4 Canonical SMILES

CC1=CC(=O)C(C2(C1CC3C45C2C(C(C6(C4(C(C(=O)O3)O)O)CO6)O)(OC5)O)C)O

4.5 lsomeric SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]6([C@@]4([C@H](C(=O)O3)O)O)CO6)O)(OC5)O)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.03109 0.25 0 0
M  V30 2 C 2.16506 0.75 0 0
M  V30 3 C 2.16506 1.75 0 0
M  V30 4 C 1.29904 2.25 0 0
M  V30 5 O 1.29904 3.25 0 0
M  V30 6 C 0.433013 1.75 0 0
M  V30 7 C 0.433013 0.75 0 0
M  V30 8 C 1.29904 0.25 0 0
M  V30 9 C 1.29904 -0.75 0 0
M  V30 10 C 0.433013 -1.25 0 0
M  V30 11 C -0.433013 -0.75 0 0
M  V30 12 C -0.433013 0.25 0 0
M  V30 13 C -1.29904 0.75 0 0
M  V30 14 C -2.16506 0.25 0 0
M  V30 15 C -2.16506 -0.75 0 0
M  V30 16 C -1.29904 -1.25 0 0
M  V30 17 C -1.12751 -2.00151 0 0
M  V30 18 C -0.433013 -2.33596 0 0
M  V30 19 O -0.433013 -3.33596 0 0
M  V30 20 O 0.261486 -2.00151 0 0
M  V30 21 O -1.90934 -2.625 0 0
M  V30 22 O -1.86712 -2.07297 0 0
M  V30 23 C -2.66506 -1.61603 0 0
M  V30 24 O -3.16506 -0.75 0 0
M  V30 25 O -3.03109 0.75 0 0
M  V30 26 O -0.433013 0.75 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -1.95369 1.50593 0 0
M  V30 29 C -0.433013 1.25 0 0
M  V30 30 O -0.433013 2.25 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 6 30
M  V30 9 1 7 12
M  V30 10 1 7 8
M  V30 11 1 7 29
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 20
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 27
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 26
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 14 25
M  V30 25 1 15 24
M  V30 26 1 15 16
M  V30 27 1 15 23
M  V30 28 1 16 17
M  V30 29 1 16 22
M  V30 30 1 17 18
M  V30 31 1 17 21
M  V30 32 2 18 19
M  V30 33 1 18 20
M  V30 34 1 23 24
M  V30 35 1 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