3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.2675 2.8726 1.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.9821 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -0.1116 1.2686 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 1.3732 0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 1.2330 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2102 1.9370 0.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4806 3.0146 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 0.8428 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 0.6116 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 2.4050 -1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 1.4947 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8152 -0.5406 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.9743 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8133 -1.2576 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0096 -2.0944 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 1.8953 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 -2.3793 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 1.1419 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -2.7898 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 -0.1300 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1898 -0.7108 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 -0.9372 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 0.0958 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 -0.3183 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 1.8002 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -2.0721 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8841 -2.2998 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4452 -0.3857 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1317 0.1287 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 -2.8631 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 2.4006 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 3.6237 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 3.6928 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 3.2053 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 1.8263 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 2.1171 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 0.8973 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -0.1825 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 0.5897 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1341 -0.9496 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 -2.4142 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1614 -2.9355 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4580 -3.6639 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2674 1.1432 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 2.8617 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 1.8503 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -2.5424 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -2.9325 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8110 -1.3980 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3163 0.2777 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9802 -0.3881 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4835 -0.8610 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 0.4962 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9999 0.7968 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2047 -3.9217 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 24 2 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 24 1 0 0 0 0
18 25 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 44 1 0 0 0 0
25 45 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-oxo-8-propan-2-yl-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)-1H-quinoline-3-carboxamide
4.2 InChl
InChI=1S/C25H25N3O2/c1-14(2)15-8-5-10-18-22(15)26-13-19(24(18)29)25(30)28-21-12-6-9-17-16-7-3-4-11-20(16)27-23(17)21/h3-5,7-8,10-11,13-14,21,27H,6,9,12H2,1-2H3,(H,26,29)(H,28,30)
4.3 InChlKey
BUSDSPVGPIBYJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=CC2=C1NC=C(C2=O)C(=O)NC3CCCC4=C3NC5=CC=CC=C45
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
