CAS号:84104-71-2-雷公藤内酯甲 - Wilforlide A-科华智慧

1. 主信息

英文名:	Wilforlide A
中文名:	雷公藤内酯甲
CAS编号:	84104-71-2
化学分子式：	C₃₀H₄₆O₃
化学分子量：	454.7 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
来源：	雷公藤
结构类型：	三萜类
其它名称或标识：	wilforlide 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%	600	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 79 84 0 1 0 0 0 0 0999 V2000 5.3418 -0.6516 -1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 1.4932 -0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3174 1.1975 -2.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 -0.9954 0.2125 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5883 0.3838 0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6463 -0.7094 -0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1778 0.3918 0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7693 -0.3122 -0.5758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8827 0.2535 0.8391 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6146 -1.1033 0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3524 0.2115 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -1.7119 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -2.0494 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -1.7431 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 -0.1780 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 1.1087 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8770 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 1.8732 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1312 -0.8764 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4707 1.4786 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -1.9376 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 1.0002 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.4040 -0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7111 0.0078 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7014 1.3303 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6567 -0.2536 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 2.0386 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 0.4131 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -1.9576 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 -1.0237 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -0.6712 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 0.6920 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 2.7733 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 1.0111 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 0.2431 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.4742 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -2.7401 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -1.2152 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -2.6217 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -2.6885 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -2.2385 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -2.3743 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1265 0.7344 2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 2.1746 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.8703 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -1.3822 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 2.4225 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 2.3707 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -1.7365 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 1.6264 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.3749 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 -2.9571 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -1.5956 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -2.0501 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 1.6301 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 0.9460 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 0.2631 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -0.6279 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 1.8413 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 -1.3264 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -0.1052 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 0.1763 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7182 1.7010 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 3.1091 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 0.5578 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 0.4527 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -2.9626 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -1.5019 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -2.0664 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -2.0606 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 -0.6276 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -1.0562 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 -1.7553 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7464 -0.4411 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -0.1936 -2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 3.4516 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 3.2289 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 2.7085 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3057 2.4474 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 32 1 0 0 0 0 2 25 1 0 0 0 0 2 79 1 0 0 0 0 3 32 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 29 1 0 0 0 0 11 22 2 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 25 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 28 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one

4.2 InChl

InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1

4.3 InChlKey

HHQJBWYXBWOFJY-YLXTXNMFSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

4.5 lsomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.64226 -4.74699 0 0
M  V30 2 C 5.03655 -4.064 0 0
M  V30 3 C 4.3326 -3.65761 0 0
M  V30 4 C 3.62868 -4.06406 0 0
M  V30 5 C 2.92473 -3.65767 0 0
M  V30 6 C 2.92469 -2.84483 0 0
M  V30 7 C 3.62861 -2.43839 0 0
M  V30 8 C 4.33256 -2.84478 0 0
M  V30 9 C 5.03648 -2.43833 0 0
M  V30 10 C 5.74044 -2.84472 0 0
M  V30 11 C 5.74047 -3.65755 0 0
M  V30 12 O 6.42346 -4.05184 0 0
M  V30 13 C 4.33253 -2.05614 0 0
M  V30 14 C 3.62858 -1.62555 0 0
M  V30 15 C 2.92463 -1.21916 0 0
M  V30 16 C 2.22071 -1.62561 0 0
M  V30 17 C 2.22074 -2.43845 0 0
M  V30 18 C 1.51682 -2.84489 0 0
M  V30 19 C 0.812869 -2.4385 0 0
M  V30 20 C 0.812835 -1.62567 0 0
M  V30 21 C 1.51675 -1.21922 0 0
M  V30 22 C 1.51675 -0.406388 0 0
M  V30 23 C 0.812835 -0 0 0
M  V30 24 C 0.108916 -0.406447 0 0
M  V30 25 C 0.108916 -1.21928 0 0
M  V30 26 O -0.297531 -0.515363 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -0.401239 0.694949 0 0
M  V30 29 C 0.81281 0.802463 0 0
M  V30 30 C 0.117898 -2.02693 0 0
M  V30 31 C 2.22081 -4.01571 0 0
M  V30 32 C 2.24173 -3.23918 0 0
M  V30 33 C 5.4309 -4.74696 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 33
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 17
M  V30 10 1 6 7
M  V30 11 1 6 32
M  V30 12 1 7 8
M  V30 13 1 7 14
M  V30 14 1 8 9
M  V30 15 1 8 13
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 16 21
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 24 1 17 31
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 25
M  V30 28 1 20 21
M  V30 29 1 20 30
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 23 27
M  V30 33 1 23 24
M  V30 34 1 23 29
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 2 27 28
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
东北雷公藤	Radix Tripterygii regeli	-
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
黑曼巴	Regel Threewingnut	Tripterygium regelii
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
相思藤	Coralhead Plant Vine	Abrus precatorius

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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