3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
1.1555 -1.8935 2.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 4.0137 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 3.4005 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 -2.5504 -1.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 0.4787 0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -2.1352 -0.1791 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3658 0.2030 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -0.6803 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 1.1040 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -1.7490 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 0.8973 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8378 -0.9171 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6405 0.1198 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -1.2464 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 0.7573 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 -0.2912 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 1.7286 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 2.4951 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.4399 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 2.7467 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -3.0072 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 -0.6090 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 0.8156 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9392 -0.5595 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 -3.1393 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -1.7578 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0428 4.1489 -1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -1.9334 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 0.0184 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 1.7390 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 0.3850 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 1.0054 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7371 0.6480 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 1.6754 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -1.1858 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.9008 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.3605 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -0.3433 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -3.8337 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8161 0.2232 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 -1.5122 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9387 -0.7629 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8473 0.5144 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 1.0367 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 1.7400 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 0.3409 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8413 -0.6654 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 -4.0927 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 5.1751 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 3.4727 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 3.9716 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -2.0566 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1003 -1.0615 -3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 -2.8243 -3.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 26 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 12 2 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methoxy-1-(2-methylpropyl)-6-(5-oxohexyl)pyrido[4,3-b]indolizine-5,7-dione
4.2 InChl
InChI=1S/C22H26N2O4/c1-13(2)11-17-19-16(9-10-23-17)22(27)20-15(8-6-5-7-14(3)25)21(26)18(28-4)12-24(19)20/h9-10,12-13H,5-8,11H2,1-4H3
4.3 InChlKey
AMAJESHGZRCEHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=NC=CC2=C1N3C=C(C(=O)C(=C3C2=O)CCCCC(=O)C)OC
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
