3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
0.7966 -0.4920 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 1.5180 -2.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5991 1.9170 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 -1.1059 0.7318 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.5607 0.9962 -0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -2.2697 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -4.6631 -1.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9479 -1.3177 0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9776 0.4697 1.9149 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0950 -0.5673 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -2.0292 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 -0.2426 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 -0.3364 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 1.4381 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 2.7033 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -1.4082 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 1.8388 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 3.6118 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1015 3.2248 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -2.4852 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 -1.0810 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -3.6829 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1033 -0.3106 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -0.8188 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 0.9459 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.0709 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 1.6941 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4533 1.1856 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7733 1.3383 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -2.0911 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 1.0234 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 -1.2598 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0783 -0.0843 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -2.8511 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5080 -2.4586 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8151 0.5118 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 -0.8585 2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -0.7757 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 -0.1640 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 3.0689 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 4.6186 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 3.8978 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -1.7958 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 1.3768 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3466 -0.5252 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2559 2.6725 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5883 2.0555 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6655 1.1871 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0615 0.4192 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 22 3 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
4.2 InChl
InChI=1S/C22H20N4O3/c1-28-17-7-5-15(6-8-17)21-24-18(10-23)22(29-21)25-11-14-9-16(13-25)19-3-2-4-20(27)26(19)12-14/h2-8,14,16H,9,11-13H2,1H3/t14-,16+/m1/s1
4.3 InChlKey
WHAAZWMAWAOUON-ZBFHGGJFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NC(=C(O2)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)C#N
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
