CAS号:13850-16-3-委陵菜酸 - Tormentic acid-科华智慧

1. 主信息

英文名:	Tormentic acid
中文名:	委陵菜酸
CAS编号:	13850-16-3
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
来源：	-
结构类型：	三萜类
其它名称或标识：	tormentic acid

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	5mg	HPLC≥97%	1440	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 83 87 0 1 0 0 0 0 0999 V2000 7.0444 0.9080 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 1.8163 1.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4495 2.9566 -0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -3.1598 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.7399 -2.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -0.9560 0.1211 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3424 0.3071 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9044 0.1338 -0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8991 -0.4401 0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5228 -0.5249 0.6337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3596 -1.7002 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 0.3627 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -1.8813 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 0.4331 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0931 -0.5316 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.0139 -1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -1.6545 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 1.5489 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -0.9317 -0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2412 -1.4490 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 -1.9795 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 0.9176 0.4846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9248 0.9825 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 1.7018 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2089 -0.6614 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 1.5794 -0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7345 0.5407 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 -0.8772 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 1.6361 0.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7677 -1.5389 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -0.9439 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9158 0.3080 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -1.9586 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 2.9986 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 2.7835 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 1.0159 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 0.1309 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 -2.6878 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -1.1748 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2906 -2.3515 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 -2.5960 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.5688 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 0.5795 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 2.0650 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -1.9324 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -2.5466 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 2.2154 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 2.0078 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -2.4004 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -0.7522 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -2.3095 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 -2.9025 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -1.5806 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 1.5536 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.5161 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -0.3682 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -1.7380 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -0.5010 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 1.1276 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 1.5609 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 0.5999 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 0.2368 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -1.7937 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 -0.8386 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 1.6989 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.6580 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -2.5333 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -1.2282 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -0.8580 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -0.3153 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -1.9866 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0089 0.2829 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 0.2191 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 3.1214 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 3.0201 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 3.8936 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 0.8288 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 2.6809 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8625 2.7896 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 3.7600 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 2.6891 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 3.3436 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -3.8371 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 77 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 26 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 13 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 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 26 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 34 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 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 27 62 1 0 0 0 0 28 32 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1

4.3 InChlKey

OXVUXGFZHDKYLS-BLIWDXROSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68875 2.16493e-16 0 0
M  V30 2 C 0.844375 -0.4875 0 0
M  V30 3 C 0.844375 -1.4625 0 0
M  V30 4 C 1.73195e-15 -1.95 0 0
M  V30 5 C -0.844375 -1.4625 0 0
M  V30 6 C -1.68875 -1.95 0 0
M  V30 7 C -2.53312 -1.4625 0 0
M  V30 8 C -2.53312 -0.4875 0 0
M  V30 9 C -1.68875 -8.65974e-16 0 0
M  V30 10 C -1.68875 0.975 0 0
M  V30 11 C -2.53312 1.4625 0 0
M  V30 12 C -3.3775 0.975 0 0
M  V30 13 C -3.3775 -1.94844e-15 0 0
M  V30 14 C -4.22187 -0.4875 0 0
M  V30 15 C -5.06625 -3.03091e-15 0 0
M  V30 16 C -5.06625 0.975 0 0
M  V30 17 C -4.22187 1.4625 0 0
M  V30 18 C -4.22187 2.4375 0 0
M  V30 19 C -5.06625 2.925 0 0
M  V30 20 C -5.91062 2.4375 0 0
M  V30 21 C -5.91062 1.4625 0 0
M  V30 22 C -6.88562 1.4625 0 0
M  V30 23 C -6.39812 0.618125 0 0
M  V30 24 O -6.755 2.925 0 0
M  V30 25 O -5.06625 3.9 0 0
M  V30 26 C -3.3775 1.95 0 0
M  V30 27 C -3.3775 -1.95 0 0
M  V30 28 C -0.844375 -0.4875 0 0
M  V30 29 C 0 -0 0 0
M  V30 30 C 0.4875 0.844375 0 0
M  V30 31 O -0.4875 0.844375 0 0
M  V30 32 C -3.3775 -0.975 0 0
M  V30 33 C -0.844375 -2.4375 0 0
M  V30 34 O -1.68875 -2.925 0 0
M  V30 35 O 1.94844e-15 -2.925 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 29
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 28
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 28
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 27
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 26
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 25
M  V30 31 1 20 21
M  V30 32 1 20 24
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 31
M  V30 38 2 33 34
M  V30 39 1 33 35
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