3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 0 0 0 0 0 0999 V2000
3.0750 2.4412 1.1315 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 -2.3835 -3.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 -4.9990 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 3.7440 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2817 1.8149 2.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3008 2.4124 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6009 1.6334 0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3982 -1.6939 -1.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3165 3.6800 1.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -2.9151 0.4531 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 1.3459 -0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0617 0.4740 1.2229 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -0.8035 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 -2.5641 1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 0.2432 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -0.1008 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 0.0117 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9460 1.8731 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5471 1.9850 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 -1.5178 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3155 -1.4100 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3703 3.3293 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9707 3.4415 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -2.1455 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7196 5.0693 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 -2.3489 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -3.5880 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 -1.3024 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -3.7808 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -1.4950 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 -2.7342 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -2.0542 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7702 0.0044 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9432 -0.3843 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4409 1.8284 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -5.4709 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 1.9461 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4155 1.6329 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 -1.7042 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 2.2266 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 2.4514 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -6.3653 2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 2.5245 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 0.0968 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7719 2.7210 -3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 2.8303 -3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -0.4291 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2592 -0.0721 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 0.6114 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7578 0.1216 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 0.7284 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6825 1.1978 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9833 1.7301 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5291 1.9280 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1816 1.3181 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 -2.2575 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 -1.7211 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 -1.5390 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 -2.1425 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7271 3.9954 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3950 3.4506 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9601 3.6464 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 4.1143 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7414 5.2311 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0569 5.7752 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7213 5.3130 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 -4.4031 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3604 -0.3330 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -0.6245 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 -3.8441 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 -4.6354 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -6.0380 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7662 -2.1547 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8590 2.1484 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7190 2.5555 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 3.2243 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 2.8866 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 1.5344 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 -0.7455 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3401 -0.1660 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6028 0.9172 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -7.2079 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 -5.8145 2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -6.7547 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 3.0219 -4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 3.2170 -3.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 24 2 0 0 0 0
3 29 1 0 0 0 0
3 36 1 0 0 0 0
6 38 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 70 1 0 0 0 0
11 33 1 0 0 0 0
11 35 1 0 0 0 0
12 34 1 0 0 0 0
12 38 1 0 0 0 0
12 44 1 0 0 0 0
13 32 1 0 0 0 0
13 33 2 0 0 0 0
14 32 2 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 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
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 30 2 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
33 34 1 0 0 0 0
34 39 2 0 0 0 0
35 37 1 0 0 0 0
35 40 2 0 0 0 0
36 42 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 41 2 0 0 0 0
39 73 1 0 0 0 0
40 45 1 0 0 0 0
40 74 1 0 0 0 0
41 46 1 0 0 0 0
41 75 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
45 46 2 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)
4.3 InChlKey
HTFNVAVTYILUCF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)S(=O)(=O)C
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
