3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-5.2480 3.2031 -1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1242 -3.9351 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 -2.2611 1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 -0.3526 0.1391 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -1.1151 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 0.9081 1.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 -0.6300 -1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 2.1429 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2812 2.7564 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2224 2.4989 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7654 0.6531 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 4.2714 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 4.0155 1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 2.2970 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 4.6436 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 0.8376 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 -1.7201 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3226 -1.9817 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 -2.6347 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 -1.7526 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 -2.8020 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 -0.4913 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8457 -4.9171 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2312 -2.5904 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 -0.2795 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -1.3292 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -6.2951 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 0.0174 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 0.1581 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 1.2965 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -0.7640 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 2.2313 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 1.9913 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2376 1.4540 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 0.4754 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 2.3253 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 2.5385 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 2.0561 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 2.0933 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 4.7241 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 4.6899 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 4.2551 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9848 4.4551 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 4.3093 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 5.7336 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 0.1457 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -0.1980 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -1.9321 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -3.0096 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5836 -1.3419 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -3.7940 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 0.3305 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 -4.7562 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -4.8275 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -3.4175 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 0.7078 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 -6.4634 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -7.0721 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -6.3938 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -1.9802 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 -1.6645 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 3.1263 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 2.6920 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 2.3159 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 0.5610 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
5 60 1 0 0 0 0
6 28 2 0 0 0 0
6 33 1 0 0 0 0
7 31 2 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]-2-[(3-oxospiro[3.5]non-1-en-1-yl)amino]propanoate
4.2 InChl
InChI=1S/C28H30N4O3/c1-2-35-27(34)23(32-24-17-25(33)28(24)12-4-3-5-13-28)16-19-6-8-21(9-7-19)31-26-22-18-29-14-10-20(22)11-15-30-26/h6-11,14-15,17-18,23,32H,2-5,12-13,16H2,1H3,(H,30,31)/t23-/m0/s1
4.3 InChlKey
QLICADPMIPSGBE-QHCPKHFHSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=CC(=O)C45CCCCC5
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=CC(=O)C45CCCCC5
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
