CAS号:21586-90-3-鸦胆子素E - Bruceine E-科华智慧

1. 主信息

英文名:	Bruceine E
中文名:	鸦胆子素E
CAS编号:	21586-90-3
化学分子式：	C₂₀H₂₈O₉
化学分子量：	412.4 g/mol
SMILES：	CC1=CC(C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O)O
来源：	-
结构类型：	-
其它名称或标识：	bruceine E

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≥95%	1440	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 57 61 0 1 0 0 0 0 0999 V2000 2.3651 -1.4109 -1.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 2.4979 0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 1.1693 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.9481 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -1.8455 1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 1.2239 1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -2.5403 0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -0.9875 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 3.3260 1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.2297 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0853 -0.6232 0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2978 0.3469 -0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6396 -0.5052 -0.2704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7643 -1.1030 -0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3704 1.6563 -1.0268 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4835 -2.0485 0.3894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9844 1.0373 -0.3079 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2493 -0.5503 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -2.0889 0.5577 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1175 1.7595 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2706 1.0387 1.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5358 -1.1237 0.8605 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0195 -1.1715 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -1.3121 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 1.3335 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 2.3923 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.8720 0.6595 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3863 0.4549 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 2.6646 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.1373 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 2.1575 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -2.4337 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 1.4589 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -1.1864 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 0.1026 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -3.1063 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 1.3806 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 2.8263 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 0.4824 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -0.7269 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -2.2449 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 -1.0530 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -0.7303 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -1.0536 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -2.3589 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 -0.7267 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.6823 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -1.6568 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -3.4727 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 0.6957 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -2.5331 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 1.6740 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -2.9487 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 3.4789 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 2.8037 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 2.7582 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.8848 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 47 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 27 1 0 0 0 0 8 57 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 50 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,3R,6R,8S,11S,12S,13S,14R,15R,16S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one

4.2 InChl

InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1

4.3 InChlKey

ZBXITHPYBBXZRG-QYUWQHSUSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.06523 -2.57324 0 0
M  V30 2 C -1.05065 -1.59853 0 0
M  V30 3 C -1.65325 -1.23849 0 0
M  V30 4 C -1.64275 -0.536609 0 0
M  V30 5 C -1.02965 -0.194762 0 0
M  V30 6 C -0.42705 -0.554797 0 0
M  V30 7 C -0.437551 -1.25668 0 0
M  V30 8 C 0.165047 -1.61672 0 0
M  V30 9 C 0.778145 -1.27487 0 0
M  V30 10 C 0.788646 -0.572985 0 0
M  V30 11 C 0.186049 -0.21295 0 0
M  V30 12 C 0.091822 0.482659 0 0
M  V30 13 C 0.576921 0.990033 0 0
M  V30 14 C 1.27606 0.927109 0 0
M  V30 15 C 1.57729 -3.2468e-16 0 0
M  V30 16 C 2.0513 -0.472989 0 0
M  V30 17 C 1.97704 -1.13848 0 0
M  V30 18 O 2.803 -1.65623 0 0
M  V30 19 O 1.41043 -1.49535 0 0
M  V30 20 O 2.97107 -0.150039 0 0
M  V30 21 O 2.53445 0.184731 0 0
M  V30 22 O 0.301236 0.927109 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 C 2.10101 1.44646 0 0
M  V30 25 O 0.234394 1.90269 0 0
M  V30 26 O -0.835287 0.783895 0 0
M  V30 27 C -0.412468 0.419914 0 0
M  V30 28 O -1.00048 1.75466 0 0
M  V30 29 O -2.47958 -0.0366241 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 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 29
M  V30 7 1 5 6
M  V30 8 1 5 28
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 6 27
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 19
M  V30 15 1 9 10
M  V30 16 1 10 15
M  V30 17 1 10 23
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 12 26
M  V30 22 1 13 14
M  V30 23 1 13 25
M  V30 24 1 14 15
M  V30 25 1 14 22
M  V30 26 1 14 24
M  V30 27 1 15 16
M  V30 28 1 15 21
M  V30 29 1 16 17
M  V30 30 1 16 20
M  V30 31 2 17 18
M  V30 32 1 17 19
M  V30 33 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

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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