3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
8.7074 2.7633 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -3.3428 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7929 0.0841 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 0.9077 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3280 -2.0757 -0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 0.8840 0.8407 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 -1.1518 0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3101 -0.6517 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9091 -2.7572 -0.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3236 2.4988 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1664 1.0865 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 2.6247 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6966 0.7024 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 2.2355 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 0.1582 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 -1.2354 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 0.8054 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 -1.9820 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -1.3349 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 0.0587 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6163 -0.3643 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 -1.2861 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8643 1.7592 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 -1.8193 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 1.3380 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6893 0.0410 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 -2.4634 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -3.9642 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7820 1.4751 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 3.0825 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1287 2.2049 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -2.3957 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 3.9412 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.4990 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 -5.3255 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 3.2273 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6730 1.0063 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 0.3738 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0654 1.9868 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6644 3.6493 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 1.3111 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 -0.3403 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 2.2480 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 2.9808 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7853 3.6628 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.7439 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5203 1.8884 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 0.6058 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 -3.0265 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -3.2537 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 -3.3595 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3574 -4.0746 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 0.7279 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 1.8876 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 2.2717 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 3.4645 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1553 1.8816 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 -2.2269 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0202 -2.7954 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -3.1215 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 4.9497 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 4.1596 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 -5.8365 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 -5.9499 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -5.2296 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 45 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 26 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
7 32 1 0 0 0 0
8 21 2 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 30 2 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
27 50 1 0 0 0 0
28 35 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 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
2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)
4.3 InChlKey
QAPAJIZPZGWAND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)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
