3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.2592 1.9959 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -2.5573 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -2.7597 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -2.0242 0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5036 -0.1221 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 0.1455 0.0949 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.9100 -0.2189 -1.3707 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 1.2177 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3714 0.7309 0.8787 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3417 0.9223 -0.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1896 -0.2162 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8326 1.0074 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 0.2341 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 2.6873 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -0.8797 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 3.5798 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 3.3917 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2727 -0.5116 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 -0.2630 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.2850 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 0.6827 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 -1.6226 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 -1.0985 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 0.7570 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -2.0450 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -1.5668 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 -0.5282 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -0.8372 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 2.5843 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -2.9704 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 1.6932 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 1.8421 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -0.0504 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 -1.2656 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 2.0457 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5753 0.6839 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 1.0758 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6212 -0.1018 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 3.0675 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -1.8111 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3366 -1.0739 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -1.0444 -1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 3.1347 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 4.5331 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 4.2551 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1199 2.8608 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6624 -1.3472 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 0.3469 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 1.5516 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 -3.1096 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 3.6725 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 2.2609 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 2.3180 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 -3.5351 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 -3.6214 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -2.1116 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8079 -2.2670 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 29 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 26 2 0 0 0 0
4 28 1 0 0 0 0
4 57 1 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 42 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6,8-dimethoxy-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C22H27N3O5/c1-29-17-8-14-18(25(13-5-6-13)10-15(20(14)26)22(27)28)21(30-2)19(17)24-9-12-4-3-7-23-16(12)11-24/h8,10,12-13,16,23H,3-7,9,11H2,1-2H3,(H,27,28)/t12-,16+/m0/s1
4.3 InChlKey
SPLQOJJBWRDKQP-BLLLJJGKSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)C(=O)C(=CN2C3CC3)C(=O)O)OC)N4CC5CCCNC5C4
4.5 lsomeric SMILES
COC1=C(C(=C2C(=C1)C(=O)C(=CN2C3CC3)C(=O)O)OC)N4C[C@@H]5CCCN[C@@H]5C4
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
