3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-4.3980 0.7666 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 1.3275 -1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 0.0574 1.1218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.1908 -0.6790 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9197 -0.0303 0.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3055 -1.1857 1.4039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2453 -1.0694 -1.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -2.4903 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 -2.4264 -0.8896 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4294 0.3463 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 1.2501 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 -0.8529 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 -0.1164 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 2.3724 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 2.5656 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 1.0291 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 -2.9220 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7991 0.6494 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 0.5383 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -0.3317 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8943 -1.3430 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2941 -1.1010 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -0.9855 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 -2.7747 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8928 -3.3060 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -3.1659 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 1.0644 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 1.5757 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0927 -0.2339 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -1.7786 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 1.4920 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 3.3039 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 2.1375 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7854 2.9587 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 3.3222 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 2.1144 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0349 0.7785 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 -2.8904 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -2.3480 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -3.9639 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 -0.1805 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -0.3259 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 1.3863 -1.6943 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 15 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,10S,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
4.2 InChl
InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)/t10-,11-,12+,16+/m1/s1
4.3 InChlKey
SODGYLLKKFRBQO-YMEQNVIZSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@H]2CCCN4
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
