3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
2.5713 -3.0974 1.5245 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0051 3.7897 -1.7577 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -1.0530 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 0.9166 0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 -2.8956 1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -1.5324 0.3040 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.7061 -0.1724 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -0.9000 0.3174 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0632 0.9635 -2.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0468 -1.0710 -3.3224 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -2.2611 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -1.4597 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -0.0681 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5488 0.8401 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2679 -1.9306 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 -3.7541 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6138 -0.0262 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1119 1.1492 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -1.8382 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 -0.1129 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -1.0403 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 1.7138 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0011 1.7376 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.1824 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 0.4945 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -0.9393 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 -2.0578 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 -1.0162 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0975 3.1788 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4897 1.4908 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -2.0186 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 0.1017 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2719 2.9953 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0703 0.9820 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -2.0204 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2087 2.8330 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -2.0570 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 0.0632 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 3.5451 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 1.5316 3.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2387 2.8132 3.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6562 -2.8643 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0570 -2.0939 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0687 -1.1892 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 -4.1295 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -4.1949 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 -4.1218 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 2.6357 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4307 2.4911 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8923 -0.5356 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 1.1566 -3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 -0.0789 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8010 -2.8755 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8830 4.2238 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3502 1.2228 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 -2.8596 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 0.9497 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 3.5807 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 -0.0165 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 -2.8068 -3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 0.8876 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5592 4.5424 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 0.9622 4.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0140 3.2411 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 13 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
8 52 1 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 51 1 0 0 0 0
10 20 2 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 23 2 0 0 0 0
21 27 1 0 0 0 0
22 33 2 0 0 0 0
22 34 1 0 0 0 0
23 48 1 0 0 0 0
24 29 1 0 0 0 0
24 49 1 0 0 0 0
25 30 2 0 0 0 0
25 50 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 35 2 0 0 0 0
27 53 1 0 0 0 0
28 37 2 0 0 0 0
28 38 1 0 0 0 0
29 36 2 0 0 0 0
29 54 1 0 0 0 0
30 36 1 0 0 0 0
30 55 1 0 0 0 0
31 37 1 0 0 0 0
31 56 1 0 0 0 0
32 38 2 0 0 0 0
32 57 1 0 0 0 0
33 39 1 0 0 0 0
33 58 1 0 0 0 0
34 40 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
38 61 1 0 0 0 0
39 41 2 0 0 0 0
39 62 1 0 0 0 0
40 41 1 0 0 0 0
40 63 1 0 0 0 0
41 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
4.2 InChl
InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)
4.3 InChlKey
RGAZVGZUBCFHRJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=CC=C6)F
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
