3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-4.5623 -0.2521 -0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 1.5557 1.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -0.4201 -1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.3739 0.6376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7489 0.4584 -0.6950 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3488 -0.7515 -1.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5790 1.8048 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 -0.8891 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 0.1792 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -0.6791 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 2.9542 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 -0.2753 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 -2.0434 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 2.8339 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 -2.1139 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 0.4678 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 -3.4044 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8436 0.3345 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -0.1335 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8221 0.3705 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9672 -0.7643 -2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 1.9326 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 1.8535 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 -1.1346 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -0.6742 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 -1.6499 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 0.0441 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.5120 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 2.9517 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 3.9099 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -2.9427 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 3.6433 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0312 2.9707 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 0.7924 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 -0.7585 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -3.3211 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 -4.2403 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 -3.6527 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 0.5492 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
4.2 InChl
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
4.3 InChlKey
YYWGABLTRMRUIT-HWWQOWPSSA-N
4.4 Canonical SMILES
CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
4.5 lsomeric SMILES
CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4
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
