3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-2.4576 -4.4597 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 3.0712 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8533 3.3711 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5297 -0.0697 1.2438 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 -3.9570 -0.7459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 -1.4118 0.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3751 -1.0546 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -1.9056 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 -1.2668 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 -2.1345 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 0.0534 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 -3.1834 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -0.1285 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 0.9311 1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 -3.6010 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 -1.8261 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -3.7655 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -3.0938 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 0.8987 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6259 0.0215 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 1.7613 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 2.0761 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3720 1.1989 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 2.2262 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 1.8174 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 2.4727 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0860 2.5849 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 3.2400 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2994 3.2961 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 2.8375 -2.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -2.0809 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -2.0977 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -1.6555 -1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3019 0.9231 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.4125 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 1.5909 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -4.9366 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 -1.3158 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 -4.7577 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2186 -3.5669 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 0.7318 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -0.7701 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 1.3026 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 1.2688 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 2.4508 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 2.6288 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 3.7955 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 3.8940 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 3.2963 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 3.7319 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0615 2.0013 -2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 2.7174 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 49 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 16 2 0 0 0 0
10 15 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
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 27 1 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 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-12-(4-hydroxy-3-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
4.2 InChl
InChI=1S/C25H22N2O3/c1-30-23-12-17(10-11-22(23)28)18-13-24(29)26-20-8-5-9-21-25(20)19(18)15-27(21)14-16-6-3-2-4-7-16/h2-12,15,18,28H,13-14H2,1H3,(H,26,29)
4.3 InChlKey
NQYSROZBGVNGOE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2CC(=O)NC3=C4C2=CN(C4=CC=C3)CC5=CC=CC=C5)O
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
