3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
3.2596 -3.5002 0.2911 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 1.9011 -1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -1.3667 -2.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 -0.0875 -0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 1.7377 -0.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -2.8615 -1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 2.3553 -0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 1.4817 1.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4595 2.6305 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 1.0182 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6739 2.3720 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 0.1539 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 1.3830 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 0.9115 2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 1.5944 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 -1.2211 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 1.0324 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 0.7346 1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -2.2295 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 0.8272 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -2.3224 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 -0.3944 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 1.8502 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 -3.4589 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -4.1868 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 -0.5928 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 1.6518 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 0.4303 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -1.8441 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 3.1460 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 1.6628 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 3.5907 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5384 2.6964 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 1.0758 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 0.8154 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4331 1.9298 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 3.4168 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 0.2009 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 -0.6694 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 0.6133 2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 0.3305 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -1.6243 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 -1.1939 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3695 2.8093 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0803 -3.7304 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1702 -5.0894 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 2.4486 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5987 0.2910 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 29 3 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,9S)-6-oxo-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
4.2 InChl
InChI=1S/C23H19N3O2S/c24-11-15-3-1-4-17(9-15)19-6-7-20-18-10-16(13-26(20)22(19)27)12-25(14-18)23(28)21-5-2-8-29-21/h1-9,16,18H,10,12-14H2/t16-,18+/m0/s1
4.3 InChlKey
OLADIBBHORLDGM-FUHWJXTLSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)C4=CC=CC(=C4)C#N)C(=O)C5=CC=CS5
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
