3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-3.5013 0.3158 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 0.6207 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2493 -1.6450 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -1.4619 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 -3.6443 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.5448 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3537 3.0824 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 0.6918 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2367 0.6646 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 1.5811 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 1.0170 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 2.0806 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 0.0350 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1963 2.3980 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9374 1.2146 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 -0.2940 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 -0.1134 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 -0.1258 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.5014 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 0.5941 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1758 -1.5300 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0317 -2.2318 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -2.1388 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 1.9326 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 1.2298 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6435 -0.2056 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.1677 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 1.5281 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0148 2.6178 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2451 1.5656 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 0.1093 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1511 1.7224 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 2.5452 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 2.4608 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1367 -0.7556 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -0.3742 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 3.3563 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 2.4292 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9421 1.0875 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0249 1.3394 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2983 1.6768 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -4.1193 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -4.0553 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -3.8857 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -4.0551 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 22 2 0 0 0 0
4 17 2 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
7 24 3 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,8-diamino-3,6-dipyrrolidin-1-yl-2,7-naphthyridine-4-carbonitrile
4.2 InChl
InChI=1S/C17H21N7/c18-10-12-11-9-13(23-5-1-2-6-23)21-15(19)14(11)16(20)22-17(12)24-7-3-4-8-24/h9H,1-8H2,(H2,19,21)(H2,20,22)
4.3 InChlKey
SSWVPYMSHHEYAB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)C2=NC(=C3C(=C2)C(=C(N=C3N)N4CCCC4)C#N)N
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
