CAS号:2469-34-3-远志皂苷元 - Senegenin-科华智慧

1. 主信息

英文名:	Senegenin
中文名:	远志皂苷元
CAS编号:	2469-34-3
化学分子式：	C₃₀H₄₅ClO₆
化学分子量：	537.1 g/mol
SMILES：	CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C
来源：	西伯利亚远志远志黄花倒水莲
结构类型：	三萜类
其它名称或标识：	12-(Chloromethyl)-2b,3b-dihydroxy-27 senegenin tenuigenin

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%	480	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 82 86 0 1 0 0 0 0 0999 V2000 0.3845 3.8243 1.6476 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 0.7321 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 3.1296 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 0.2529 -2.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -1.6828 -2.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 -2.7436 1.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 -1.1072 2.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.1472 0.8188 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9599 0.1552 0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2487 -1.2172 0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1428 -0.6172 -0.4063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 -1.9098 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -0.9420 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.9034 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -0.6100 -0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5092 -2.0079 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 1.6295 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 0.1961 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 1.2765 1.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3749 0.4081 0.1066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1487 -0.9337 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3073 0.7647 -0.0478 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2596 1.8776 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9623 -0.4620 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -2.0693 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 -2.1798 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -1.8872 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 1.1995 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -0.7098 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 1.4451 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 -1.7925 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 0.1137 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 2.6495 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -0.7664 -1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -1.5741 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 2.0669 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 2.4409 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 0.7428 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 -0.0525 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -2.9266 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.3641 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 0.2589 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 1.7358 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9323 -2.4915 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.6671 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 2.3100 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 1.9800 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 1.3832 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 1.0044 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 1.0508 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 2.0051 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9942 -1.5511 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -0.1535 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -0.1426 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.9854 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.2637 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -3.1526 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -1.7995 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -2.4032 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -2.8739 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -1.5148 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 0.6620 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 2.1655 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 -1.6695 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.2145 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -2.7609 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 -1.8026 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 -1.7521 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 0.3029 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 -0.4887 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 2.6258 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 3.0449 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6692 0.2166 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2286 3.0329 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 1.4052 -3.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 3.0225 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 2.2525 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 3.3920 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 2.0651 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7459 2.6568 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 0.1691 -3.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -3.1745 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 22 1 0 0 0 0 2 73 1 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 34 1 0 0 0 0 4 81 1 0 0 0 0 5 34 2 0 0 0 0 6 35 1 0 0 0 0 6 82 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 31 1 0 0 0 0 15 34 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid

4.2 InChl

InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1

4.3 InChlKey

CWHJIJJSDGEHNS-MYLFLSLOSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.18702 -1.03407 0 0
M  V30 2 C 6.9282 -2 0 0
M  V30 3 C 6.9282 -3 0 0
M  V30 4 C 6.06218 -3.5 0 0
M  V30 5 C 5.19615 -3 0 0
M  V30 6 C 4.33013 -3.5 0 0
M  V30 7 C 3.4641 -3 0 0
M  V30 8 C 3.4641 -2 0 0
M  V30 9 C 4.33013 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 6.06218 -1.5 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 C 3.4641 -8.88178e-16 0 0
M  V30 14 C 2.59808 -0.5 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 1.73205 -2 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 1.73205 -2.22045e-16 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 0.866025 1.5 0 0
M  V30 22 C 3.33067e-16 1 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 C -1 8.60423e-16 0 0
M  V30 25 C -0.5 -0.866025 0 0
M  V30 26 O -1.5 -0.866025 0 0
M  V30 27 O -1.77636e-15 -1.73205 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 C 2.59808 0.5 0 0
M  V30 31 C 2.59808 -2.5 0 0
M  V30 32 C 5.19615 -8.88178e-16 0 0
M  V30 33 Cl 6.06218 -0.5 0 0
M  V30 34 C 5.19615 -4 0 0
M  V30 35 O 4.33013 -4.5 0 0
M  V30 36 O 6.06218 -4.5 0 0
M  V30 37 C 7.72156 -2.60876 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 37
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 10
M  V30 8 1 5 6
M  V30 9 1 5 34
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 15
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 1 10 11
M  V30 17 1 12 13
M  V30 18 1 12 32
M  V30 19 1 13 14
M  V30 20 1 14 19
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 31
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 23
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 19 30
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 29
M  V30 33 1 22 23
M  V30 34 1 22 28
M  V30 35 1 23 24
M  V30 36 1 23 25
M  V30 37 2 25 26
M  V30 38 1 25 27
M  V30 39 1 32 33
M  V30 40 2 34 35
M  V30 41 1 34 36
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