CAS号:20137-37-5-铁冬青酸 - Rotundic acid-科华智慧

1. 主信息

英文名:	Rotundic acid
中文名:	铁冬青酸
CAS编号:	20137-37-5
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O
来源：	枸骨栀子铁冬青乌檀
结构类型：	三萜类
其它名称或标识：	rotundic 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	20mg	HPLC≥98%	800	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 -7.0726 1.3759 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 1.7539 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1924 -0.6495 -1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0178 -1.5496 2.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 -1.7530 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -0.8735 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3725 0.4689 0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9194 0.3934 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7950 -0.5104 -0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6603 -0.3029 -0.3858 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5889 -1.6091 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 0.3835 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -1.7021 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 0.3572 0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2344 -0.2367 -0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5127 1.2429 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -1.8122 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -1.0398 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4659 1.8473 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -2.1502 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -1.8325 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 1.1265 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 1.2502 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8868 1.5780 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1623 -0.3187 2.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 1.9412 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 0.2900 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -0.9946 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 1.2814 -0.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7887 -0.7144 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 -1.1474 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 0.0440 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -1.4852 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 2.9014 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2758 2.4462 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 1.0989 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.2906 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -2.6252 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -1.1003 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -2.1913 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -2.3707 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 0.5190 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.9221 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 2.3081 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -1.7401 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -2.6771 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 2.4425 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 2.3329 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -2.3643 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -3.0926 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 -2.7766 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -1.4019 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -2.1249 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 1.6985 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 1.8129 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 0.0894 2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -1.3877 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -0.2142 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.5478 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 2.9998 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 1.2755 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 0.4607 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -0.2477 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -0.7641 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -1.9766 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 1.0736 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 -1.7552 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4315 -0.0988 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9779 -1.1849 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 -2.1795 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -0.8163 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -0.4094 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 0.3447 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 3.1568 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 2.8587 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 3.7508 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 3.2963 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 2.1390 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 2.7900 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2956 1.0386 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 2.5864 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4564 0.2832 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 -1.8364 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 80 1 0 0 0 0 2 24 1 0 0 0 0 2 81 1 0 0 0 0 3 30 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 19 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 22 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 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 20 1 0 0 0 0 18 28 1 0 0 0 0 18 33 1 0 0 0 0 19 26 1 0 0 0 0 19 47 1 0 0 0 0 19 48 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 54 1 0 0 0 0 23 26 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 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 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 35 1 0 0 0 0 29 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 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 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,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

4.3 InChlKey

YLHQFGOOMKJFLP-LTFXOGOQSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)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(CC[C@@H]([C@@]5(C)CO)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 1.40721e-15 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 2.16493e-16 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 -5.41234e-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 -8.65974e-16 0 0
M  V30 14 C 4.22187 0.4875 0 0
M  V30 15 C 5.06625 -8.65974e-16 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 7.37312 -0.618125 0 0
M  V30 25 O 6.755 -2.925 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 6.4948e-16 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 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
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
救必应	Ovateleaf Holly	Ilex rotunda
吕宋楸毛	Kamalatree	Mallotus philippinensis
南鹤虱	Fructus Carotae	-
千年健	rhizome of Obscured Homalome	Rhizoma Homalomee occultae
四季青	Purpleflower Holly Leaf	Folium Llicis Chinensis

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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