CAS号:1453-93-6-20(R)原人参三醇 - Protopanaxatriol-科华智慧

1. 主信息

英文名:	Protopanaxatriol
中文名:	20(R)原人参三醇
CAS编号:	1453-93-6
化学分子式：	C₃₀H₅₂O₄
化学分子量：	476.7 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C
来源：	-
结构类型：	-
其它名称或标识：	protopanaxatriol protopanaxatriol, (3beta,6alpha,12beta,20R)-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%	560	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 89 0 1 0 0 0 0 0999 V2000 1.3490 2.7008 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 -3.0267 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5210 1.1983 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 2.0623 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -0.8278 0.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3241 -0.9352 -0.4171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7811 0.5257 -0.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3017 0.7238 0.3025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1916 0.2933 -0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1199 -0.5458 -0.1946 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0185 -2.0037 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 1.7503 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -0.0523 -0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5543 1.5997 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2783 -2.0659 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 -1.8545 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7018 -0.4092 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -1.5881 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 1.9782 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -0.8929 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -1.0810 -1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 0.9835 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 0.9210 -0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7304 0.6496 0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3735 2.1489 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4144 -1.5556 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -0.4824 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 0.2596 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 0.3202 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 0.9700 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5785 0.5911 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4398 -0.3885 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7019 -0.7180 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 -1.2485 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 0.4663 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 0.3398 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -0.5989 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -2.9454 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -2.1422 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.6581 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.9617 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.2150 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 1.6503 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 -3.0349 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -2.2043 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 -1.8811 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -1.9661 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -2.0289 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 1.9273 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 2.8912 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 -0.9663 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -1.7893 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -0.0256 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.0361 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -2.0527 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -0.3072 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 1.4554 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 1.6669 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 0.0750 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 0.8223 -1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 2.4156 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 3.0136 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4723 -1.3237 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 -2.4990 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -1.7189 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 -1.3444 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -0.5970 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0129 0.4131 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 2.6647 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -3.7933 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -0.8230 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 0.5027 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 0.8234 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 0.7277 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.7418 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 1.4347 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 2.2835 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 0.7696 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 2.0569 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8024 1.1805 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6655 -1.7444 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8504 -0.0507 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5711 -0.6171 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1746 -1.1782 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 -0.9896 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -2.3033 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 69 1 0 0 0 0 2 16 1 0 0 0 0 2 70 1 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 24 1 0 0 0 0 4 77 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 12 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 22 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 29 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 71 1 0 0 0 0 28 72 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 31 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 32 2 0 0 0 0 31 80 1 0 0 0 0 32 33 1 0 0 0 0 32 34 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,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-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/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1

4.3 InChlKey

SHCBCKBYTHZQGZ-DLHMIPLTSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C

4.5 lsomeric SMILES

CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.33482 -8.39162 0 0
M  V30 2 C 4.00395 -7.64848 0 0
M  V30 3 C 3.69493 -6.69742 0 0
M  V30 4 C 4.36406 -5.95427 0 0
M  V30 5 C 4.05504 -5.00322 0 0
M  V30 6 C 4.72418 -4.26007 0 0
M  V30 7 C 5.46732 -4.9292 0 0
M  V30 8 C 4.41516 -3.30902 0 0
M  V30 9 C 5.00294 -2.5 0 0
M  V30 10 C 4.41516 -1.69098 0 0
M  V30 11 C 3.4641 -2 0 0
M  V30 12 C 3.4641 -3 0 0
M  V30 13 C 2.59808 -3.5 0 0
M  V30 14 C 1.73205 -3 0 0
M  V30 15 C 1.73205 -2 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 1.73205 5.55112e-16 0 0
M  V30 19 C 0.866025 -0.5 0 0
M  V30 20 C 0.866025 -1.5 0 0
M  V30 21 C 5.55112e-17 -2 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 C 0 0 0 0
M  V30 25 C 0.5 0.866025 0 0
M  V30 26 C -0.5 0.866025 0 0
M  V30 27 O -1.73205 -2.22045e-16 0 0
M  V30 28 C 0.866025 -2.5 0 0
M  V30 29 O 1.73205 1 0 0
M  V30 30 C 3.4641 -1 0 0
M  V30 31 O 2.59808 -4.5 0 0
M  V30 32 C 2.47641 -2.15643 0 0
M  V30 33 O 5.67523 -3.95106 0 0
M  V30 34 C 4.9821 -7.85639 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 2 34
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 33
M  V30 10 1 8 12
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 11 32
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 31
M  V30 20 1 14 15
M  V30 21 1 15 20
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 30
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 29
M  V30 28 1 19 24
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 28
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 27
M  V30 36 1 24 25
M  V30 37 1 24 26
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