3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
3.1531 1.7089 0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 1.4358 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 3.1837 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 0.3502 -0.0496 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6200 0.2638 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1453 0.6753 0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5844 0.4248 1.3034 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4671 -0.8948 -1.0261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1524 -0.1370 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5194 -0.2908 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 -0.4896 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -2.2195 -0.2438 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5485 1.1936 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1649 -1.3202 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -2.5181 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 0.4068 2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 2.0764 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 1.2093 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8725 -3.4230 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -0.0435 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 1.0256 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9328 -0.9960 -0.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1076 0.1191 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3394 -0.3595 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 -1.3813 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 0.7602 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 -1.0409 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 -0.4531 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 -1.2734 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4693 0.2532 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 0.4466 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -1.2295 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -2.1286 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 1.5400 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2228 -1.5913 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 -1.1113 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 -3.3626 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 -2.8341 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 1.0201 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -0.6156 3.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 0.7887 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 0.8668 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 2.2365 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 -3.5432 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 -3.3186 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6165 -4.3466 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7075 -0.5641 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5965 0.8428 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 1.9576 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 1.2909 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3688 -1.9148 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 0.6579 2.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -0.7481 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 -1.0801 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0082 0.4922 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7731 -0.5024 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8793 -1.8677 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7980 -2.0802 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 5 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 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-[(3-methylpiperidin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
4.2 InChl
InChI=1S/C21H33NO3/c1-13-5-4-10-22(11-13)12-15-17-7-6-14(2)16-8-9-20(3)19(25-20)21(16,17)24-18(15)23/h13-17,19H,4-12H2,1-3H3/t13?,14-,15?,16+,17+,19-,20-,21-/m1/s1
4.3 InChlKey
UVGULDLZIGGMGP-KMGDIQEWSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]2C(C(=O)O[C@]23[C@H]1CC[C@@]4([C@H]3O4)C)CN5CCCC(C5)C
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
