3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
3.7867 -0.4451 1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 3.3032 0.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 2.7410 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -0.8384 -0.2660 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4519 -1.3756 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9808 -1.3622 -0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7753 -0.0395 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7789 -2.5863 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -0.1823 0.4134 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6309 -2.7069 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 1.1554 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4545 -3.9042 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 1.0677 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 -3.8744 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 2.5723 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5844 0.0907 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 2.4326 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 0.2768 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7253 0.1468 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6652 1.6262 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 2.9617 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -0.6587 0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0815 1.8596 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9635 0.6716 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -2.1464 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.7856 1.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 -1.4915 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 -1.2126 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 -0.0738 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -2.4618 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -2.6463 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -0.0715 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5854 -2.8727 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -2.6920 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -4.7250 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -4.1071 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 -4.8165 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 -3.7933 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 2.8365 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 0.1417 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 0.3206 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 0.0914 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 0.2872 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 1.6733 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 2.4503 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 2.7405 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 4.0408 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.4420 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9969 -1.4478 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 2.0139 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 2.7737 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9687 0.8213 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 0.6283 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.3950 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 -2.9428 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 -2.1904 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8963 -0.0657 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 -1.7891 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -0.6165 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,4aS,8aR,9R)-9-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-4-hydroxy-1-methyl-4,4a,5,6,7,8,8a,9-octahydro-1H-benzo[f][2]benzofuran-3-one
4.2 InChl
InChI=1S/C22H33NO3/c1-13-7-6-8-15(23(13)3)11-12-17-16-9-4-5-10-18(16)21(24)20-19(17)14(2)26-22(20)25/h11-18,21,24H,4-10H2,1-3H3/b12-11+/t13-,14-,15+,16+,17+,18-,21-/m0/s1
4.3 InChlKey
IFEBFWDCFVNLEE-AGGIULOFSA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3[C@@H](C4=C2[C@@H](OC4=O)C)O
4.5 lsomeric SMILES
-
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
