CAS号:34080-08-5-(S型)原人参三醇 - (20S)-Protopanaxatriol-科华智慧

1. 主信息

英文名:	(20S)-Protopanaxatriol
中文名:	(S型)原人参三醇
CAS编号:	34080-08-5
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：	人参西洋参
结构类型：	三萜类
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%	216	点击购买	2-8℃,避光	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 1.9169 0.0227 -2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 -1.2037 2.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 1.3082 -1.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.9030 -2.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -0.6484 0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4738 -1.7075 0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3288 -0.2046 -0.6117 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6558 0.6759 -0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5306 -1.0446 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6985 -0.1144 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7942 -1.2747 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 0.3248 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -2.0241 -0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9310 -0.6386 -1.8115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3915 -2.1307 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -0.4362 1.7795 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1793 0.4664 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -2.6361 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 0.8084 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 0.5613 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -3.0335 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 2.1070 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 0.6304 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0672 -1.3754 -0.7622 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6624 1.4000 -1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 -0.5258 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 1.7887 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 -0.1800 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -2.4215 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 0.5029 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 1.6004 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 2.9107 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 3.9614 1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 3.4335 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -1.1267 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.1242 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -1.0993 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -1.5001 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -2.2455 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.5106 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 1.2964 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -2.8094 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 -1.5153 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -2.8956 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.2918 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 0.4865 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 -2.4184 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -3.7295 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 -0.1796 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 1.4376 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 1.2360 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 0.2463 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 1.1731 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -3.7202 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -3.5951 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -2.8751 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.4324 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 2.8624 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 2.2103 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -0.3643 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 2.4618 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 1.3870 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2168 -0.2687 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 -0.5103 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 -1.5510 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 1.7165 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 2.0479 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 2.6372 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 0.8025 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -1.3047 3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 0.6179 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -0.4629 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -2.0540 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -2.7120 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -3.3259 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 2.2389 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.6645 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8141 0.8613 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 -0.2183 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 1.2716 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 4.4429 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 3.5336 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 4.7261 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 2.6619 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 4.0325 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1787 4.0777 -0.2370 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-[(2S)-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-CJPZEJHVSA-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