CAS号:13849-91-7-坡模醇酸 - Pomolic acid-科华智慧

1. 主信息

英文名:	Pomolic acid
中文名:	坡模醇酸
CAS编号:	13849-91-7
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	pomolic 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≥98%	1840	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 3.7582 1.7087 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 0.9700 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 -3.3867 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -1.8682 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -0.4135 -0.5737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4691 0.4625 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9887 0.0604 0.7121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7771 0.3090 -0.8526 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6931 0.0449 -0.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5141 -0.5430 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 0.5306 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -0.9285 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 0.3188 0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2639 -0.0623 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.7421 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -0.4781 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -1.1006 0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6612 1.1696 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -1.3707 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -1.8513 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7500 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 1.4617 0.0191 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8183 1.0566 0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1186 -1.2805 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 1.7292 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.0789 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -1.4002 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 1.0687 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7710 -0.2935 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 -1.4543 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 0.2096 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -2.1294 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 2.7847 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 2.1048 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 1.4490 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 1.0449 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.2818 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 0.4039 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 -0.9038 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 -1.9644 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 0.2924 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.0052 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 1.7150 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 0.2362 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -1.0839 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 2.1571 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 1.1422 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -2.4122 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -1.2739 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -2.3823 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -1.8637 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -2.4792 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.8758 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 2.0277 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0067 -1.3185 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 -2.1451 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 -1.4599 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 2.4038 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 2.2467 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 1.6821 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5106 0.2097 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 1.9424 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -2.3285 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -1.5759 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 0.9790 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 -0.5638 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -0.2416 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 -1.5303 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -2.2503 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6414 -1.6755 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 1.1419 -2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -0.6001 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 0.2982 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 3.0705 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 2.7197 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 3.6178 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 3.0609 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 1.7618 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 2.2824 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 0.9427 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5244 1.7210 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -4.0657 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 80 1 0 0 0 0 2 23 1 0 0 0 0 2 81 1 0 0 0 0 3 32 1 0 0 0 0 3 82 1 0 0 0 0 4 32 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 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 21 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 32 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 1 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 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 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 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,10S,12aR,14bS)-1,10-dihydroxy-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/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1

4.3 InChlKey

ZZTYPLSBNNGEIS-OPAXANQDSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)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](C5(C)C)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 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.84382 1.46154 0 0
M  V30 2 C 0.84382 0.487179 0 0
M  V30 3 C 1.68764 -9.19492e-16 0 0
M  V30 4 C 1.68764 -0.974359 0 0
M  V30 5 C 0.84382 -1.46154 0 0
M  V30 6 C 0.84382 -2.4359 0 0
M  V30 7 C -1.36072e-15 -2.92308 0 0
M  V30 8 C -0.84382 -2.4359 0 0
M  V30 9 C -0.84382 -1.46154 0 0
M  V30 10 C -1.68764 -0.974359 0 0
M  V30 11 C -2.53146 -1.46154 0 0
M  V30 12 C -2.53146 -2.4359 0 0
M  V30 13 C -1.68764 -2.92308 0 0
M  V30 14 C -1.68764 -3.89744 0 0
M  V30 15 C -2.53146 -4.38462 0 0
M  V30 16 C -3.37528 -3.89744 0 0
M  V30 17 C -3.37528 -2.92308 0 0
M  V30 18 C -4.2191 -2.4359 0 0
M  V30 19 C -5.06292 -2.92308 0 0
M  V30 20 C -5.06292 -3.89744 0 0
M  V30 21 C -4.2191 -4.38462 0 0
M  V30 22 C -4.70628 -5.22844 0 0
M  V30 23 C -3.73192 -5.22844 0 0
M  V30 24 O -5.90674 -4.38462 0 0
M  V30 25 C -3.37528 -1.94872 0 0
M  V30 26 C -2.28306e-15 -3.89744 0 0
M  V30 27 C -1.65106e-16 -0.974359 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 C -0.487179 0.84382 0 0
M  V30 30 O -0.974359 1.65106e-16 0 0
M  V30 31 C -0.84382 -3.41026 0 0
M  V30 32 C 1.68764 -1.94872 0 0
M  V30 33 O 1.68764 -2.92308 0 0
M  V30 34 O 2.53146 -1.46154 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 28
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 27
M  V30 7 1 5 6
M  V30 8 1 5 32
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 31
M  V30 14 2 9 10
M  V30 15 1 9 27
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 26
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 25
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 27 28
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 2 32 33
M  V30 38 1 32 34
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
赤楠	Boxleaf Syzygium	Syzygium buxifolium
大腹皮	Areca Catechu L.	-
大枣	Jujube Chinese date	Fructus Zizyphi Jujubae
地榆	Root of Garden Burnet	Radix Sanguisorbae
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
枸骨根	Ilex cornuta lindl	-
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
金樱子	fruit of Cherokee Rose	Fructus Rosae laevigatae
迷迭香	Rosemary	Rosmarinus officinalis

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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