3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
5.1059 1.8417 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 2.9903 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 1.4658 1.8581 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9494 -0.8529 1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -2.9889 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 -1.5806 -2.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -1.0410 -0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2126 0.2543 -0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7675 0.1342 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9714 -0.6017 0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4633 -0.5107 0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3705 -1.7377 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 0.2943 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -1.8887 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 -0.4575 0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2803 0.4328 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3704 0.9377 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 1.5697 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 -1.8701 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -0.8827 0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2731 -1.6043 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 -2.0690 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4945 1.0144 0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1032 0.9379 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 -0.6504 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 1.6269 -1.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8650 1.6879 0.4485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7979 0.2134 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4713 -0.6345 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3665 1.8699 0.0295 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5434 -0.9064 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -1.3988 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 0.5289 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -1.8268 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 2.9811 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1815 2.7217 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 0.9592 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 0.1131 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9656 -2.7272 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3595 -1.1711 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -2.3555 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -2.5935 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 0.6224 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 0.4696 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 1.9816 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 2.2492 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 1.9973 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -2.3897 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7963 -2.5889 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -2.5629 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -1.0222 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4711 -1.7415 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 -2.2791 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 -3.0454 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 1.0857 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 1.5295 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 -0.5491 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -0.2928 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -1.7187 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2784 1.1283 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 1.1147 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 0.5487 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 -0.3825 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -0.4104 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1052 -1.5180 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 2.4021 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 -1.9319 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 -0.2585 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -2.4442 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4605 -1.1722 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 -1.3286 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 0.3009 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1579 0.6086 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 2.9194 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 3.2085 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5278 3.8397 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 1.8522 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1821 2.9172 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3068 2.2159 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 3.6927 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 3.4531 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 2.3024 2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2819 -1.7294 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -3.6131 -1.4652 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 26 1 0 0 0 0
2 81 1 0 0 0 0
3 27 1 0 0 0 0
3 82 1 0 0 0 0
4 31 1 0 0 0 0
4 83 1 0 0 0 0
5 34 1 0 0 0 0
5 84 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 24 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
17 45 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 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 50 1 0 0 0 0
21 51 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 26 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 35 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 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
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-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/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
YCOKATFNRPZIIU-MGBZEVKYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)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]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金樱子 |
fruit of Cherokee Rose |
Fructus Rosae laevigatae |
| 委陵菜 |
Chinese Cinquefoil |
Herba Potentillae Chinensis |
7. 相关靶点
8. 相关疾病
