3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.1198 0.0935 2.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4669 2.4452 -0.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 2.5661 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 -2.5448 -0.9915 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4021 1.2070 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0610 -0.2662 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0049 0.7693 0.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9029 -0.6469 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 0.3475 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1498 -1.5030 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 -2.1035 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 -2.5612 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 -0.7361 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -1.9987 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 1.1997 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 2.0260 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -0.4631 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.7475 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -1.6998 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 -1.1514 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 1.3146 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2302 -0.6979 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0113 -0.6036 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 0.6132 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 3.6466 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.2298 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1726 -0.0018 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8533 -0.4729 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4036 -2.7393 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1138 -2.2473 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -2.4753 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -3.5513 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -1.8706 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -2.7950 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 1.5133 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7460 2.0451 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 2.0902 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 -2.6237 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 -2.1015 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -0.0113 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 2.2653 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1902 -1.0994 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1204 0.2928 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3090 -0.5508 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 -1.1348 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 1.0247 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2191 4.4898 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 3.8453 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 3.4823 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
4.2 InChl
InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1
4.3 InChlKey
JZKSIYFJGCTTET-WBUQUAQWSA-N
4.4 Canonical SMILES
CC=C1CN2CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
4.5 lsomeric SMILES
C/C=C\1/CN2CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC
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
