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
0.5904 3.6910 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 3.0015 1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 0.7965 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2029 3.6526 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 -0.4257 -0.7755 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 1.5905 -0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3545 1.3758 0.4754 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0143 1.0209 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -0.3687 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -0.2667 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9976 1.6531 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 0.9772 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 -1.4749 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 0.4198 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9798 -0.3813 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 -1.4043 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2152 3.0934 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 2.7503 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0127 -1.3620 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 -0.9731 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 -2.5453 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5515 0.7268 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -2.4910 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6206 -1.4799 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 -1.8547 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -2.8295 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 -3.2073 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 -3.6850 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 1.2010 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 1.0686 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 2.6268 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 1.5856 2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 1.5267 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 -0.8112 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.2257 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 -2.3879 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 -1.1030 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3746 4.6515 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0253 -1.3451 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -3.4335 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 1.6555 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -3.3394 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 -0.4939 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -1.4997 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -3.2024 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -3.8915 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 -4.7394 0.6836 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
(3R,4R)-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)/t19-,20-/m0/s1
4.3 InChlKey
UCEQXRCJXIVODC-PMACEKPBSA-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
C1CC2=C3C(=CC=C2)C(=CN3C1)[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65
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
