3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
3.5283 -1.7327 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5250 -2.8664 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5356 -1.3510 1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 3.1750 -0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 1.7704 -2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5621 0.9489 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3601 -0.3053 -0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8774 0.4169 0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9146 -0.1096 -0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5442 0.5492 0.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3723 1.6990 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 -0.3773 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -0.4351 -0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 1.8951 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 0.9292 -0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7037 1.6159 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -1.0299 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 0.5881 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5586 -1.5182 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 1.4047 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 1.9719 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.6987 0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9132 -0.9976 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -0.5776 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1856 0.6982 -1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 0.8902 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0836 -1.5168 -0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3703 -1.6221 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6448 -0.8218 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9009 -0.3109 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7821 1.5951 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 0.9477 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 1.9748 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -3.0112 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 -2.7881 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 -1.0117 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 -0.1208 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 2.6819 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 1.1689 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -0.5583 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 2.3616 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 2.6181 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 1.8654 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 2.5268 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8084 -0.6122 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -2.0817 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 -2.1765 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -1.9968 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 2.3503 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 0.6950 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 2.8672 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 1.5510 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 2.3519 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -1.5275 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -0.6853 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -0.2542 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -1.5834 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 1.7735 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 0.5432 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 0.4173 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 1.7986 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6941 0.8832 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4832 -1.0324 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 -1.6444 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 -0.2742 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6841 -0.2528 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8609 1.6445 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3815 2.6048 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 1.3262 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 0.2840 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3117 1.9803 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 0.8496 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -3.1250 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 -3.0588 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -3.8936 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8657 -3.7478 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1958 -2.6612 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8996 -2.8513 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 -2.6187 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4922 -2.8559 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 3.8648 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 79 1 0 0 0 0
2 27 1 0 0 0 0
2 80 1 0 0 0 0
3 29 2 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 23 2 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 27 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 28 1 0 0 0 0
22 34 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 30 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
28 30 1 0 0 0 0
28 35 1 0 0 0 0
28 64 1 0 0 0 0
30 65 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
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/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/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
LJORXTIGOHMBOS-OTRVPSFMSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)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(C[C@H](C(=O)C5(C)C)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 |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
7. 相关靶点
8. 相关疾病
