CAS号:32791-84-7-人参三醇 - Panaxatriol-科华智慧

1. 主信息

英文名:	Panaxatriol
中文名:	人参三醇
CAS编号:	32791-84-7
化学分子式：	C₃₀H₅₂O₄
化学分子量：	476.7 g/mol
SMILES：	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
来源：	三七人参
结构类型：	三萜类
其它名称或标识：	panaxatriol panaxatriol, (3beta,6alpha,12beta)-isomer

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%	80	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 86 90 0 1 0 0 0 0 0999 V2000 -2.1143 -1.9228 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 2.1027 1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -0.9177 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8797 -1.9431 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 1.1664 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4882 1.4426 -0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3382 -0.3250 -0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8062 -0.7434 0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5507 0.4162 -0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8146 0.3188 -0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8855 0.9501 -0.6503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0082 2.1333 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -1.3413 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.7509 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 -1.0149 -0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4501 1.7862 0.0752 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7034 2.4861 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 -0.0543 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -2.1266 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 1.4064 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 1.4256 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 0.5126 0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9005 -0.9256 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5447 -1.4631 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6170 -2.5244 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 -0.0196 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 0.9586 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 1.1672 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 0.9306 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6771 0.6208 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -1.5954 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5515 -0.7953 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 -1.9631 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -2.8992 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -0.3846 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 0.4731 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 0.2737 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 0.6066 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 3.1554 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 2.1461 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -2.3514 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.4145 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 3.6249 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 2.9735 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.1724 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 2.4591 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 3.0472 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 2.8808 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 -2.1163 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -2.9235 0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.7465 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 1.2607 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 2.4389 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 1.4711 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 2.2983 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 0.5330 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 -1.7292 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -0.0361 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -1.2042 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -1.4018 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -2.7629 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -3.4644 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 0.9514 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -0.7863 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 -0.1917 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2429 0.6636 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8128 1.0423 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.9569 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 0.9987 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 2.2554 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -1.7944 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 3.0382 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 1.9441 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 0.8868 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 0.2301 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 1.2790 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 0.6461 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4539 -1.4288 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3823 -0.7192 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 -1.3222 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 -2.5611 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -1.0818 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -2.5377 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -2.6871 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -3.5000 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -3.5085 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 71 1 0 0 0 0 2 16 1 0 0 0 0 2 72 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 78 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

4.2 InChl

InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1

4.3 InChlKey

QFJUYMMIBFBOJY-UXZRXANASA-N

4.4 Canonical SMILES

CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C

4.5 lsomeric SMILES

C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)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 7.94574 0.0132992 0 0
M  V30 2 C 7.14844 0.531072 0 0
M  V30 3 C 6.63067 -0.266228 0 0
M  V30 4 C 5.6813 -0.216474 0 0
M  V30 5 C 5.2497 0.630581 0 0
M  V30 6 C 5.76748 1.42788 0 0
M  V30 7 O 6.71685 1.37813 0 0
M  V30 8 C 6.38489 2.15078 0 0
M  V30 9 C 4.94417 1.90322 0 0
M  V30 10 C 4.94361 2.85389 0 0
M  V30 11 C 4.11997 3.32942 0 0
M  V30 12 C 3.29636 1.9029 0 0
M  V30 13 C 4.12001 1.42737 0 0
M  V30 14 C 4.11999 0.475697 0 0
M  V30 15 C 3.29583 -0.000153082 0 0
M  V30 16 C 2.47218 0.475379 0 0
M  V30 17 C 2.4722 1.42705 0 0
M  V30 18 C 1.64805 1.90287 0 0
M  V30 19 C 0.823891 1.42702 0 0
M  V30 20 C 0.823874 0.47535 0 0
M  V30 21 C 1.64802 -0.000470471 0 0
M  V30 22 C 1.64829 -0.951642 0 0
M  V30 23 C 0.824418 -1.42699 0 0
M  V30 24 C 0.000271626 -0.951171 0 0
M  V30 25 C 0 -0 0 0
M  V30 26 C -0.84382 0.487179 0 0
M  V30 27 C -0.843959 -0.486938 0 0
M  V30 28 O -0.843687 -1.43811 0 0
M  V30 29 C 2.49184 -0.48765 0 0
M  V30 30 O -0.0199286 1.9142 0 0
M  V30 31 C 2.47223 3.37577 0 0
M  V30 32 O 4.96381 -0.0114827 0 0
M  V30 33 C 2.45254 2.39008 0 0
M  V30 34 C 7.9955 0.962668 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 1 2 3
M  V30 4 1 2 34
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 17
M  V30 16 1 12 13
M  V30 17 1 12 33
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 32
M  V30 21 1 15 16
M  V30 22 1 16 21
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 17 31
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 30
M  V30 29 1 20 25
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 29
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 1 25 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