3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
-0.5792 -3.7418 -1.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 -2.9700 1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0215 -0.8130 0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -3.6628 -0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2282 0.5272 -0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 -1.6207 -0.6324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3854 -1.3834 0.4718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9893 -1.0479 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 0.3401 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 0.2311 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -1.6684 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3048 -0.9846 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5928 1.4419 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 -0.3895 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9457 0.3791 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 1.3799 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -3.1258 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 -2.7420 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0016 1.3135 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 1.0010 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 2.4991 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -0.6503 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 2.4372 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.5527 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 1.8459 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 2.9123 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 3.2081 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 3.7309 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.2489 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -1.1025 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9918 -2.6331 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 -1.5754 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 -1.5491 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9694 0.2276 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3801 0.8263 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 2.3698 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6812 1.0625 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 -4.6585 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0173 1.2905 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 3.3827 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -1.5616 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 3.2756 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1035 0.6300 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 1.4556 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7643 3.3203 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 3.8642 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1846 4.7920 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 19 2 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)
4.3 InChlKey
UCEQXRCJXIVODC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)C4C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
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
