3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
3.1994 3.4665 -1.8964 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9281 2.1568 -1.8831 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 3.8989 -0.5830 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 2.6238 -0.1709 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 1.5173 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 -0.1058 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -1.4768 -0.2213 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 -4.4091 -0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 -2.0739 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 -5.2355 -0.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.8612 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 -0.7743 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -3.0924 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 -0.8964 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -3.1117 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 0.3798 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 0.2264 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 -4.4287 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 0.5788 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 0.9844 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 0.5529 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -4.9396 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4861 2.0689 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 1.9512 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 -0.1028 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1428 1.6373 2.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 2.3955 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 2.6422 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8910 0.5880 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 2.8789 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 1.9605 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -2.0776 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5844 -4.8523 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 0.7348 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8802 -0.0278 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 -5.3771 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 -4.1423 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -5.7031 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 2.5390 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -1.1671 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 1.8915 3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 3.2360 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7664 3.7107 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8107 0.0585 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 31 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 33 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 26 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 29 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
28 31 2 0 0 0 0
28 43 1 0 0 0 0
29 31 1 0 0 0 0
29 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
4.2 InChl
InChI=1S/C21H13F4N5O/c1-29-19-15(10-26-29)18-16(20(31)30(28-18)14-7-5-13(22)6-8-14)17(27-19)11-3-2-4-12(9-11)21(23,24)25/h2-10,28H,1H3
4.3 InChlKey
WQKVVTLTCHDAST-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)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
