CAS号:1802-12-6-商陆皂苷元 - Phytolaccagenin-科华智慧

1. 主信息

英文名:	Phytolaccagenin
中文名:	商陆皂苷元
CAS编号:	1802-12-6
化学分子式：	C₃₁H₄₈O₇
化学分子量：	532.7 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
来源：	商陆
结构类型：	三萜类
其它名称或标识：	-

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%	384	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 90 0 1 0 0 0 0 0999 V2000 7.1681 -1.6289 -0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6295 -2.4026 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 0.5195 -2.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 3.3058 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 1.4813 2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5239 -2.3744 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3154 -2.8004 0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 1.1388 0.2683 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6047 -0.3411 0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1522 -0.5435 0.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4134 1.1268 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9656 0.3993 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0570 2.0389 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 0.1679 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5262 1.8678 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 0.0471 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -2.0285 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -1.2566 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.1284 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0963 2.5190 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 1.5611 -0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9282 1.7317 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.3357 -0.6592 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5459 2.5585 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -2.3318 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4422 -0.2812 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -0.9919 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 0.8109 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.7405 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 1.5670 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 0.9839 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8967 -0.9559 -1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2684 0.6400 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 0.2709 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 2.0799 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 -1.2959 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -2.1503 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9354 -3.4855 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.7030 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 0.1192 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 1.8254 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 3.0956 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 2.2349 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 2.5306 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -2.3059 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -2.6888 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -2.3019 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.1740 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -0.3537 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 3.2704 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 2.8564 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 2.8059 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 1.6519 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 1.2545 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -1.5514 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 2.3517 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 3.5865 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 -3.3353 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -0.8676 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 -0.5485 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 0.7579 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -1.7278 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 1.6258 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -0.1090 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.6817 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -1.7000 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 -0.2396 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 1.6881 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 2.4100 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 2.0619 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 0.8156 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 0.5745 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 1.6871 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0383 0.0527 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 0.1554 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6282 0.3649 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -2.5646 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 -3.0913 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -0.4909 -3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 -2.2147 -2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 -1.4447 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 1.0212 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 3.6587 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0253 -3.5546 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 -3.3300 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 -4.4135 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 77 1 0 0 0 0 2 25 1 0 0 0 0 2 78 1 0 0 0 0 3 31 1 0 0 0 0 3 82 1 0 0 0 0 4 35 1 0 0 0 0 4 83 1 0 0 0 0 5 35 2 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 31 1 0 0 0 0 14 33 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 27 2 0 0 0 0 17 25 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 21 35 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

4.3 InChlKey

CYJWWQALTIKOAG-FLORRLIPSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC

4.5 lsomeric SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.155223 -1.17903 0 0
M  V30 2 C -0.845885 -0.488372 0 0
M  V30 3 C -1.69177 -0 0 0
M  V30 4 C -1.69177 0.976744 0 0
M  V30 5 C -0.845885 1.46512 0 0
M  V30 6 C -0.845885 2.44186 0 0
M  V30 7 C 1.0844e-15 2.93023 0 0
M  V30 8 C 0.845885 2.44186 0 0
M  V30 9 C 0.845885 1.46512 0 0
M  V30 10 C 1.69177 0.976744 0 0
M  V30 11 C 2.53766 1.46512 0 0
M  V30 12 C 2.53766 2.44186 0 0
M  V30 13 C 1.69177 2.93023 0 0
M  V30 14 C 1.69177 3.90698 0 0
M  V30 15 C 2.53766 4.39535 0 0
M  V30 16 C 3.38354 3.90698 0 0
M  V30 17 C 3.38354 2.93023 0 0
M  V30 18 C 4.22943 2.44186 0 0
M  V30 19 C 5.07531 2.93023 0 0
M  V30 20 C 5.07531 3.90698 0 0
M  V30 21 C 4.22943 4.39535 0 0
M  V30 22 C 4.7178 5.24123 0 0
M  V30 23 C 3.74105 5.24123 0 0
M  V30 24 O 4.22943 6.08712 0 0
M  V30 25 O 5.9212 4.39535 0 0
M  V30 26 O 5.9212 2.44186 0 0
M  V30 27 C 3.38354 1.95349 0 0
M  V30 28 C 1.30128e-15 3.90698 0 0
M  V30 29 C -4.87982e-16 0.976744 0 0
M  V30 30 C -0 -0 0 0
M  V30 31 C 0.845885 3.4186 0 0
M  V30 32 C -1.69177 1.95349 0 0
M  V30 33 O -1.69177 2.93023 0 0
M  V30 34 O -2.53766 1.46512 0 0
M  V30 35 C -1.74828 -0.862156 0 0
M  V30 36 O -2.52318 -0.267552 0 0
M  V30 37 O -1.87577 -1.83054 0 0
M  V30 38 C -2.77816 -2.20433 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 2 35
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 29
M  V30 8 1 5 6
M  V30 9 1 5 32
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 31
M  V30 15 2 9 10
M  V30 16 1 9 29
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 28
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 26
M  V30 32 1 20 21
M  V30 33 1 20 25
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 23 24
M  V30 37 1 29 30
M  V30 38 2 32 33
M  V30 39 1 32 34
M  V30 40 2 35 36
M  V30 41 1 35 37
M  V30 42 1 37 38
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
美商陆	American Pokeweed	Phytolacca americana [Syn. Phytolacca decandra ]
商陆	Pokeberry Root	Radix Phytolaccae

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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