CAS号:19666-76-3-人参二醇 - Panaxadiol-科华智慧

1. 主信息

英文名:	Panaxadiol
中文名:	人参二醇
CAS编号:	19666-76-3
化学分子式：	C₃₀H₅₂O₃
化学分子量：	460.7 g/mol
SMILES：	CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C
来源：	三七人参
结构类型：	三萜类
其它名称或标识：	panaxadiol panaxadiol, (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%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	216	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 89 0 1 0 0 0 0 0999 V2000 1.9357 -1.9519 0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -0.9190 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0617 -1.6682 0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 1.1987 -0.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3923 1.5114 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4601 -0.2527 0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9248 -0.6749 -0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4421 0.4276 0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9095 0.4587 0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7831 0.9850 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 2.2249 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -1.3189 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 2.7744 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -0.9592 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4929 1.8428 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 2.5198 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 0.1363 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -1.9931 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.3027 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 1.6241 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 0.5067 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9912 -0.9489 -1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -1.2251 0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8041 -2.3515 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 1.2252 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 0.1307 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 1.1863 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7889 0.8546 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 0.6104 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 -1.5963 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -0.8301 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -1.8944 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -2.9360 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -0.2169 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 0.3782 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 0.5288 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 0.6970 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 3.2146 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 2.3433 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -2.2875 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -1.4968 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 3.6951 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 2.9078 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -1.0025 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 2.6202 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 1.8883 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 3.0449 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 2.9625 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -1.9114 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -2.8379 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 0.5320 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 1.2286 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3814 2.2764 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 2.5360 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 0.7801 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 1.6835 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -1.2948 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.7373 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 -0.0745 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -1.0935 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 -2.6547 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 -3.2462 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 1.3793 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3201 0.9395 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 2.1873 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 1.0415 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0748 0.0827 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -0.7256 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 1.0694 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 2.2669 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.8090 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 1.8574 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 0.7924 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 0.1245 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9325 1.2289 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3352 0.6714 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 -2.4795 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -0.8051 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 -1.3534 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 -2.4461 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -2.4894 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -0.9839 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.7728 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9971 -3.5418 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -3.5185 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 71 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 77 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 12 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 22 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 15 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 16 1 0 0 0 0 13 42 1 0 0 0 0 13 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 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 26 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 27 1 0 0 0 0 21 28 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 24 1 0 0 0 0 23 60 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 69 1 0 0 0 0 27 70 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 31 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 78 1 0 0 0 0 31 79 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)-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-3,12-diol

4.2 InChl

InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

4.3 InChlKey

PVLHOJXLNBFHDX-XHJPDDKBSA-N

4.4 Canonical SMILES

CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)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(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.94024 -0.01329 0 0
M  V30 2 C -7.14349 -0.530704 0 0
M  V30 3 C -6.62608 0.266044 0 0
M  V30 4 C -5.67737 0.216324 0 0
M  V30 5 C -5.24607 -0.630144 0 0
M  V30 6 C -5.76348 -1.42689 0 0
M  V30 7 O -6.7122 -1.37717 0 0
M  V30 8 C -6.38047 -2.14929 0 0
M  V30 9 C -4.94075 -1.9019 0 0
M  V30 10 C -4.94019 -2.85191 0 0
M  V30 11 C -4.11711 -3.32712 0 0
M  V30 12 C -3.29408 -1.90158 0 0
M  V30 13 C -4.11716 -1.42638 0 0
M  V30 14 C -4.11714 -0.475367 0 0
M  V30 15 C -3.29355 0.000152976 0 0
M  V30 16 C -2.47047 -0.47505 0 0
M  V30 17 C -2.47049 -1.42606 0 0
M  V30 18 C -1.64691 -1.90155 0 0
M  V30 19 C -0.823321 -1.42603 0 0
M  V30 20 C -0.823304 -0.475021 0 0
M  V30 21 C -1.64688 0.000470145 0 0
M  V30 22 C -1.64715 0.950983 0 0
M  V30 23 C -0.823847 1.426 0 0
M  V30 24 C -0.000271438 0.950513 0 0
M  V30 25 C -0 -0 0 0
M  V30 26 C 0.843235 -0.486842 0 0
M  V30 27 C 0.843374 0.486601 0 0
M  V30 28 O 0.843103 1.43711 0 0
M  V30 29 C -2.49011 0.487312 0 0
M  V30 30 C -2.47052 -3.37343 0 0
M  V30 31 O -4.96037 0.0114747 0 0
M  V30 32 C -2.45084 -2.38842 0 0
M  V30 33 C -7.98996 -0.962002 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 33
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 32
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 31
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 30
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 25
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 29
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 24 28
M  V30 36 1 25 26
M  V30 37 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
绞股蓝	Gynostemmae Pentaphylli Herba	-
玫瑰花	Rose Flower	Flos Rosae Rugosae
没药	Myrrh	Resi myrrhae;Myrrha
牡荆子	Viticis Canbifoliae Fructus	-
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	-

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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