3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 66 0 1 0 0 0 0 0999 V2000
3.5111 -0.2922 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1700 0.2104 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -1.9642 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -3.1925 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -0.1237 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 1.1103 -1.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8233 -0.1415 -0.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1012 -1.0201 -0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0623 2.0842 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 1.9269 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 0.7055 -2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 -2.3085 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -0.2416 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 -0.9957 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 1.6407 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 2.3835 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 0.5906 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1440 -3.1626 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 0.1985 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9017 3.1900 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 -1.1867 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -3.9998 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 4.4457 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3520 5.1987 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 5.2077 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -1.3018 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 -2.2919 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -2.2597 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4755 -1.1600 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0869 -3.2499 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6930 0.2294 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -1.3190 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 3.0414 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 2.3222 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 2.8029 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 1.3433 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 0.0857 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 1.5942 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 0.1513 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1128 -2.9410 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 -2.0643 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -1.4917 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 2.2665 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 1.5532 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 2.9778 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5624 -0.8102 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0230 0.8834 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 2.6788 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4961 -0.7579 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 -3.3482 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2222 -4.6247 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4627 -4.6484 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 -0.0662 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 4.6077 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 6.1232 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6118 5.4520 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 5.5688 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 6.0814 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 4.6014 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 -3.1122 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 -1.4863 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 -0.8791 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 -0.2781 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7103 -4.0156 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4558 -3.7567 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9252 -2.7443 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 53 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 18 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
14 21 2 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 20 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
18 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 54 1 0 0 0 0
24 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 27 1 0 0 0 0
27 28 2 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
4.3 InChlKey
FUJYXGPHSQJMJL-QQFOBNRMSA-N
4.4 Canonical SMILES
CC(=CCCC1(CC=C(C(=O)C(C1C=COC(=O)C=C(C)C)CC(=O)C)CO)C)C
4.5 lsomeric SMILES
CC(=CCC[C@]1(CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C
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
7. 相关靶点
8. 相关疾病
