3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-7.0069 -1.9237 -0.1663 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -0.6972 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 0.0526 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 1.1989 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 1.5371 -0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2393 0.6158 -0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 2.3076 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7456 3.0966 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4780 3.5726 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 3.9556 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 1.8306 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 1.6936 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 1.5373 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.1734 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 1.2632 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 1.1069 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 0.9699 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -1.8215 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 0.5235 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -2.6573 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 -2.6325 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4256 -1.3067 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 -0.8116 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -1.1261 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 -1.8709 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4826 1.2289 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 -0.1024 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -2.4582 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 -2.3037 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 2.2275 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 -0.3478 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7796 1.8821 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1561 -3.4786 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3372 -3.3239 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 -3.9114 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 2.5743 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 3.6842 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 4.2812 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8590 3.4225 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 3.5760 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 5.0203 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5320 1.1663 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 1.9142 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7357 1.6273 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 1.1612 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 0.8809 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1472 -2.9869 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -2.0633 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0116 -3.5419 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 -2.7702 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 -2.1931 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 -3.6261 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7661 -0.9220 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1264 -0.5037 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 -2.1144 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2865 -2.1699 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 -2.1327 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 -1.8567 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 3.2728 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5420 2.6469 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2818 -3.9353 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0405 -3.6605 2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 -4.7049 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 19 1 0 0 0 0
5 26 2 0 0 0 0
6 31 2 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 57 1 0 0 0 0
29 34 2 0 0 0 0
29 58 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
4.2 InChl
InChI=1S/C29H28ClN3O2/c1-28(2,3)35-27(34)33-29(15-7-16-29)21-12-10-20(11-13-21)25-22(19-8-5-4-6-9-19)18-23-24(32-25)14-17-31-26(23)30/h4-6,8-14,17-18H,7,15-16H2,1-3H3,(H,33,34)
4.3 InChlKey
SLIMVSASMYYZML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN=C4Cl)C5=CC=CC=C5
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
