3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 0 0 0 0 0 0999 V2000
0.6531 -3.8301 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.5509 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7494 -0.3550 -1.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -3.5369 0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 1.3162 -2.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 0.2336 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -0.0871 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 1.1292 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5096 1.2743 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 1.4807 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -0.2068 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.0915 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 -1.1617 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2899 -1.8037 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 1.5826 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 0.2747 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -1.4321 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 1.1660 2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0589 -0.2035 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -3.1754 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 -2.5496 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 0.9688 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 1.9050 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2482 0.0438 -2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4823 1.3219 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 3.1818 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 2.5956 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 3.5096 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 -0.1036 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5617 -0.9055 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 2.0717 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4166 1.3856 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 2.5241 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 0.8415 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -1.7164 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 2.2681 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 -0.0331 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 1.5377 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -4.4292 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 -0.5695 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9655 1.7601 -3.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 0.6212 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6433 3.8941 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 2.8734 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6937 4.4935 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
27 44 1 0 0 0 0
28 45 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)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C23H17N3O2/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/h1-3,5,7-9,11-12,24H,4,6,10H2,(H,25,27,28)
4.3 InChlKey
KHOMTMSVRMPSGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)C4=C(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
