3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 0 0 0 0 0 0999 V2000
-0.2253 -0.4335 -4.2922 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 -1.1588 1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -3.7392 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9618 -0.1618 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -1.8459 0.9185 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -1.5938 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0396 0.3980 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 -2.1792 0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 1.8794 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4672 2.8760 2.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 -1.5108 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -2.0848 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 -2.6187 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.6314 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 -1.3698 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 0.9131 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 1.3730 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -1.3006 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5678 2.1436 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 2.6357 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 3.2102 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 -1.5284 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 -0.8052 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -1.8611 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -1.0139 -2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -1.4469 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 -0.9333 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 -0.7925 -3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -0.4076 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 -2.6164 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 0.9183 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9949 -0.8582 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 1.5638 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 3.0518 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 1.7761 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 4.1945 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 2.8569 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 4.1013 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 -2.8105 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 -1.1335 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -2.8933 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -3.5234 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5084 -2.6299 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8660 -0.9275 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 1.1637 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1160 0.1342 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 0.9441 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 1.6125 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5798 2.5499 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.8610 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 2.3929 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 3.3881 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 4.0565 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7528 3.5940 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 -2.1003 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -0.9056 -3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 -0.7723 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7925 -2.7647 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 1.1449 3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 0.8298 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 5.1279 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 2.8296 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 4.9596 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 23 2 0 0 0 0
3 30 2 0 0 0 0
4 32 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 33 1 0 0 0 0
10 34 2 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 27 2 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
31 33 2 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
36 61 1 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
4.2 InChl
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
4.3 InChlKey
HRJWTAWVFDCTGO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7
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
