CAS号:30636-90-9-(S型)原人参二醇 - (20S)-Protopanaxadiol-科华智慧

1. 主信息

英文名:	(20S)-Protopanaxadiol
中文名:	(S型)原人参二醇
CAS编号:	30636-90-9
化学分子式：	C₃₀H₅₂O₃
化学分子量：	460.7 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C
来源：	三七人参
结构类型：	三萜类
其它名称或标识：	20(S)-protopanaxadiol dammar-24-ene-3beta, 6alpha, 12beta, 20-tetrol, (20s)- protopanaxadiol protopanaxadiol, (3beta,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%	216	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1504	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 85 88 0 1 0 0 0 0 0999 V2000 1.6782 0.4000 2.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0739 -0.9853 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 1.1362 1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 0.5611 -0.9150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3949 1.6498 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4519 0.3154 0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7806 -0.5636 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4127 1.1266 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7609 0.0969 -0.5662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8340 1.0590 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -0.0678 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 2.0800 0.2265 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7524 0.9303 1.7017 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3573 1.8946 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 0.2060 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 -0.4442 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 2.5147 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -0.4754 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.7519 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 3.0517 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.0555 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 -0.3659 0.8895 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9549 1.4443 0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8849 -1.0186 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 0.4721 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -1.8654 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 0.1409 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 2.4501 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -0.5453 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.7582 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -3.0357 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 -4.2076 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -3.3894 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 1.2959 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 0.1375 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.1426 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.1184 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 2.0745 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.1227 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.0702 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 2.9517 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.8855 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 2.5438 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.9677 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 0.6990 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -0.7785 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 2.2482 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 3.6091 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 0.5713 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.0221 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.2735 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -1.4716 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.5723 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 3.5131 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 3.0197 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 3.7664 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -2.3501 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 -2.7282 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -2.3144 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 0.6900 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -2.1082 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -0.8430 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 0.2276 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 0.3626 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 1.5268 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 -2.1247 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -2.6343 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -1.9536 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.3081 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -0.6178 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 0.3048 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 2.1230 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 2.6114 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 3.4190 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3911 -0.8408 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.2824 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -0.7834 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 0.1341 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -1.5539 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -4.6957 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 -3.9001 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -4.9393 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -2.5344 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -3.9403 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -4.0329 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 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 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 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 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 2 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,5R,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-3,12-diol

4.2 InChl

InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

PYXFVCFISTUSOO-HKUCOEKDSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)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(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 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 1.11022e-15 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 1.11022e-16 -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 C 3.4641 -1 0 0
M  V30 30 O 2.59808 -4.5 0 0
M  V30 31 C 2.47641 -2.15643 0 0
M  V30 32 O 5.67523 -3.95106 0 0
M  V30 33 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 33
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 32
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 31
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 30
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 29
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 28
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 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
玫瑰花	Rose Flower	Flos Rosae Rugosae
没药	Myrrh	Resi myrrhae;Myrrha
人参	Ginseng	Radix Ginseng
人参花	Spica Panax ginseng	-
人参芦	Ginseng Reed	Panax ginseng [Syn. Panax schinseng ]
人参须	-	-
人参叶	Ginseng Leaf	Folium Ginseng
人参子	Fructus Panax ginseng	-
西洋参	American Ginseng	Radix Pacis quinquefolii

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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