3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
4.2981 2.1876 0.5163 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7614 -2.1976 -0.4495 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2462 -1.9947 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 -0.9865 2.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -2.9787 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 1.4302 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 -0.3988 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 0.0848 1.4467 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1468 0.4110 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 1.9066 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7803 2.6321 -1.5156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 0.9051 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 1.0453 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7664 0.8701 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 1.6435 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 1.0652 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 1.6251 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 1.9043 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 0.5184 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5007 -0.7984 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5111 -0.3069 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 -0.2161 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0110 -2.1181 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0458 -1.6377 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 -0.5302 2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 2.4717 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4995 0.0043 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 -1.8650 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 0.9248 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 -1.3076 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 -1.6992 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 0.5332 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 -0.7787 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6797 -3.3093 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1765 0.9607 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 0.8898 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 1.7193 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 1.7121 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 2.4803 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -0.1797 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2708 -0.0251 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3123 -0.9299 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5872 -0.0732 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2408 0.4846 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 2.4473 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3055 -2.9380 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9605 -2.3870 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2847 -1.5522 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3077 -2.4416 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 -0.7040 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 0.1683 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 3.0686 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -2.6011 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -2.2481 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -1.8274 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 -1.0817 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6974 -4.3652 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3175 -3.2147 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -2.7410 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8607 1.8060 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 0.6524 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5071 0.1790 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 22 2 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 32 1 0 0 0 0
6 35 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 45 1 0 0 0 0
11 18 2 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 26 2 0 0 0 0
16 19 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
30 31 2 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
4.2 InChl
InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)
4.3 InChlKey
HCDMJFOHIXMBOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5
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
