CAS号:7755-01-3-(R型)原人参二醇 - Protopanaxadiol-科华智慧

1. 主信息

英文名:	Protopanaxadiol
中文名:	(R型)原人参二醇
CAS编号:	7755-01-3
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：	-
结构类型：	-
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≥97%	576	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 1.1286 2.6965 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6788 0.8521 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 2.0459 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.9172 0.2939 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 -0.9808 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9193 0.4315 -0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4382 0.5890 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0568 0.2669 -0.0726 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2069 -0.6957 -0.1842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0993 -2.1167 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 1.6720 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -0.0450 -0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3774 1.5574 -0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1989 -2.0914 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -1.9894 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -0.6470 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -1.5857 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 1.8220 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.9945 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -1.1171 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.8377 1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 0.6509 -0.7841 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5904 0.6305 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5767 1.9165 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3888 -1.8569 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 -0.7432 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 0.2761 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 0.2338 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.9651 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4471 0.6260 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 -0.3624 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5851 -0.6502 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -1.2771 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 0.3855 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.3186 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -0.7284 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -3.0494 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -2.2364 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 2.5746 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 1.8675 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.2646 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 1.5933 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -3.0665 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -2.2237 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0824 -2.8694 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -2.0549 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3578 -1.9819 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8126 -1.9892 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 1.7914 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 2.7526 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.1227 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -1.0892 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 -1.8845 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -2.1086 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -0.3766 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -1.0082 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6839 1.3427 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 1.4880 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -0.0800 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 0.5521 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 2.1635 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 2.7675 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4766 -1.7587 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 -2.8040 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9784 -1.9355 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -0.8869 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 0.1573 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8786 -1.5941 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 3.4868 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.8069 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 0.5680 -1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 0.7045 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.6268 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -0.8385 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9380 1.6328 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 2.3086 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 0.7174 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 2.0540 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 1.2560 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 -1.6588 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 0.0557 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4440 -0.5736 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 -1.2316 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7371 -1.0494 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -2.3184 0.7512 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-[(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-3,12-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-VUFVRDRTSA-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

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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