3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
3.2473 -2.1331 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 0.4766 0.6154 N 0 0 2 0 0 0 0 0 0 0 0 0
1.5603 -0.5593 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0280 0.6366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9051 -1.1167 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2099 1.1933 0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8789 -2.2857 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5947 2.0319 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 -1.5960 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -0.6466 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 1.2390 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 0.7531 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 -1.8100 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 2.4507 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 1.6429 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.9863 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 1.2779 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 0.0401 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -0.3462 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0173 -0.7591 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 1.8536 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6680 -2.7811 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 -3.0396 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 1.4669 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 2.9327 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 -2.1895 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -2.2729 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -0.3004 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 -1.0114 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 1.6005 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 0.6237 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -1.5144 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 -2.6402 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 3.1496 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 2.9867 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0066 2.6695 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 2.0374 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 -0.2510 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 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 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4-dien-6-one
4.2 InChl
InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12-,15+/m1/s1
4.3 InChlKey
MMCQRJPAMIHLQX-JMSVASOKSA-N
4.4 Canonical SMILES
C1CC2CN3C(=O)C=CC=C3C4C2N(C1)CCC4
4.5 lsomeric SMILES
C1C[C@@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4
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
