3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-5.8851 -1.9558 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 0.1337 0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 2.3841 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -0.8311 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 0.8047 0.0346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 0.1231 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 -1.5278 -0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -2.1635 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 0.5881 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 0.2314 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0995 0.1727 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4493 -1.2703 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4443 -1.3270 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 -1.8056 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -0.3260 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 5.1557 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 4.0992 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 4.7555 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 2.7123 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 3.3711 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 1.0419 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -0.5041 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -1.1397 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9473 -2.1415 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 -3.1920 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 -1.0699 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0600 -3.1709 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 -1.0488 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7396 -2.0993 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0130 1.6414 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 0.4632 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0233 0.8264 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 0.7644 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5093 0.3627 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5384 -1.4026 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 -1.7478 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -1.8466 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5332 -1.4608 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 -2.2673 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -2.3099 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 6.1252 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 5.2710 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 4.3677 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8678 4.0776 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 4.7567 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 5.4951 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 2.6691 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4465 1.9999 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 3.1266 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 3.3946 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -1.8219 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -3.0874 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 -4.0329 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 -0.2534 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6167 -3.9890 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5544 -0.2193 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8256 -2.0839 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 4 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 21 1 0 0 0 0
5 22 2 0 0 0 0
6 21 2 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[(Z)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C21H28N8/c1-3-7-17(8-4-1)22-19-23-20(25-21(24-19)29-11-5-2-6-12-29)27-26-18-15-28-13-9-16(18)10-14-28/h1,3-4,7-8,16H,2,5-6,9-15H2,(H2,22,23,24,25,27)/b26-18+
4.3 InChlKey
ZAPISBYVBGLUBW-NLRVBDNBSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=NC(=N2)NN=C3CN4CCC3CC4)NC5=CC=CC=C5
4.5 lsomeric SMILES
C1CCN(CC1)C2=NC(=NC(=N2)N/N=C/3\CN4CCC3CC4)NC5=CC=CC=C5
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
