3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
4.0543 -2.8598 2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -3.5656 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4102 2.9960 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0139 1.0276 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 -1.9125 0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1903 2.7932 -0.8043 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 0.4724 -0.9611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2122 -1.1390 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2894 2.0447 1.5376 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 -0.2936 -0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 0.2302 1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2708 -0.2272 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8255 0.0498 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 -0.9619 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3786 0.7886 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0437 1.7188 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 -1.2396 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 -2.2266 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1607 2.1029 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 3.0333 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -2.2964 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9348 4.0472 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 -2.0001 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9753 -2.9279 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 -0.7903 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 -2.6458 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 -0.5081 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -1.4359 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4427 0.2131 -2.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4356 0.4391 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 1.1925 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8776 0.1803 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 1.1274 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9816 -1.2296 -2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3442 0.8632 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 -0.3628 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6660 2.0535 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8444 2.6477 -2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 -0.8452 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 0.9701 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5784 0.5244 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 3.1035 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9199 -1.1829 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3588 -0.5002 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -3.4690 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7381 -0.8812 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7686 0.4595 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 0.7707 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3021 -1.2945 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 -0.3056 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9149 0.0834 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3850 0.3863 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0419 2.0073 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4849 1.0831 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 -1.0117 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -1.9372 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8598 -2.9509 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4235 -2.7025 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1844 1.8725 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7132 2.7421 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2927 3.7306 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8612 3.4913 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9660 3.8582 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4781 4.7472 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9926 4.5365 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4509 -3.8721 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.0562 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3308 0.4638 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3886 0.3686 -2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3444 0.9853 -4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 1.0797 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -1.6733 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 -1.3141 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 -1.9011 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 -1.6490 -3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 2.9606 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 3.2995 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 2.8137 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 -1.4222 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 1.4482 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9478 1.0612 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 2.6734 3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 3.8972 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 3.5634 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5233 -1.9799 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3084 -0.7554 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 -4.2047 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -3.6960 -2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 -2.4731 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 45 1 0 0 0 0
3 37 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 32 1 0 0 0 0
8 28 1 0 0 0 0
8 36 1 0 0 0 0
8 72 1 0 0 0 0
9 33 1 0 0 0 0
9 37 1 0 0 0 0
9 42 1 0 0 0 0
10 30 2 0 0 0 0
10 36 1 0 0 0 0
11 36 2 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 18 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 20 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 23 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 66 1 0 0 0 0
25 27 2 0 0 0 0
25 67 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
29 69 1 0 0 0 0
30 33 1 0 0 0 0
31 38 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 35 1 0 0 0 0
32 39 2 0 0 0 0
33 40 2 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 37 1 0 0 0 0
35 41 2 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
39 43 1 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
41 44 1 0 0 0 0
41 81 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 44 2 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-butan-2-yl-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)
4.3 InChlKey
ACWOMSOYIIVIRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=C(C=C(C=C4)C(=O)N5CCC(CC5)N6CCN(CC6)C)OC)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
