3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 0 0 0 0 0 0999 V2000
-8.7216 3.7697 -2.5634 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.2282 2.7779 -0.7735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -3.7205 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 0.6641 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 5.1869 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3191 0.9324 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -3.4006 0.5222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 -0.5958 1.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -0.1261 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7652 2.5710 -0.8779 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -4.5963 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 -5.8462 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -4.6221 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5940 -7.1245 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -5.9027 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -7.1472 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -2.4963 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -3.0395 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -1.4780 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -1.7201 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -1.4006 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 0.3666 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 1.2863 1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 0.1854 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 2.3027 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 1.5179 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 1.9508 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1162 3.6145 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5323 2.9141 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 1.8417 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 4.5766 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0733 4.2302 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 0.2551 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2155 1.2712 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2078 2.5682 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0663 1.4139 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5108 2.8670 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3692 1.7128 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5914 2.4394 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -4.5971 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -5.8660 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1755 -5.8377 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -3.7553 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -4.5464 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -7.9965 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -7.2053 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -5.9135 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 -5.9190 -2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 -8.0437 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 -7.2115 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -3.0987 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -1.9968 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -0.8951 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 -2.0138 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2312 -0.9019 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -1.7902 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5371 -0.1035 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 -2.2046 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3218 -1.3661 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -0.1660 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 0.9734 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 0.7027 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 1.8010 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 0.6165 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1431 0.2317 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 -0.6107 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 2.3299 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 1.4922 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1752 3.9035 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 5.5947 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3443 3.3065 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 -0.1304 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7373 -0.5818 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3614 2.8975 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9058 0.8454 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3121 6.0323 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1996 1.3711 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 39 1 0 0 0 0
3 18 2 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 32 1 0 0 0 0
5 76 1 0 0 0 0
6 34 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 57 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 64 1 0 0 0 0
10 29 1 0 0 0 0
10 34 1 0 0 0 0
10 71 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 30 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
28 31 2 0 0 0 0
28 69 1 0 0 0 0
29 32 2 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
33 34 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 38 2 0 0 0 0
36 75 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
4.2 InChl
InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)
4.3 InChlKey
LIBVHXXKHSODII-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N(CCNCCC2=C3C(=C(C=C2)O)NC(=O)CO3)C(=O)CCNCCC4=CC(=C(C=C4)Cl)Cl
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
