3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-1.2946 0.3697 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8589 -1.0544 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -0.1070 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 1.9211 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0083 2.6295 0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 0.8209 1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4035 1.0795 0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 1.2261 2.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 -1.5615 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -2.4474 -1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -1.7281 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -3.9104 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -3.1942 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1972 -4.0711 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 0.6701 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 0.6965 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 1.9186 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 0.3832 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 0.2634 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 1.3770 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 2.8898 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -0.8107 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -0.3025 -2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -0.5008 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -0.1338 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -0.5603 -2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -0.1824 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 0.2203 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.0209 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 0.7738 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 2.3645 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8136 0.9395 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 -1.9211 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -2.1643 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4541 -2.3642 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -1.3675 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -1.1421 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -4.3066 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -4.5044 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 -3.2864 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -3.5500 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -3.8061 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1121 -5.1210 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 3.8987 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 -1.7959 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0888 1.2955 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1576 -0.4991 -3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6728 -1.1010 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -1.0012 -3.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -0.6079 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6136 2.5168 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 2.4255 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2597 3.1558 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0808 1.7143 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0343 -0.0400 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4081 1.0677 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 29 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
4 17 1 0 0 0 0
5 20 2 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 30 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide
4.2 InChl
InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
4.3 InChlKey
GJMZWYLOARVASY-NTCAYCPXSA-N
4.4 Canonical SMILES
CN(C)C(=O)C(=CC1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)C#N
4.5 lsomeric SMILES
CN(C)C(=O)/C(=C/C1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)/C#N
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
