3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
5.2671 1.9957 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 0.0773 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 -2.5886 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 1.2216 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3349 0.1945 1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -2.1946 1.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -2.7495 -3.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1851 -0.2592 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -0.8104 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 -1.7356 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -2.2799 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 1.2146 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8283 -4.0017 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 1.5271 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 2.6416 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 2.3353 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 2.1207 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 1.0150 -1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 3.2351 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 1.3090 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 3.5499 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 2.4269 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 3.4534 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0443 3.7474 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 2.5415 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 0.0598 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 -1.1600 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2958 -2.2934 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -1.2753 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -3.5322 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 -2.5256 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -3.6552 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7334 -0.9563 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2251 -2.6491 -2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4042 -0.0222 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 0.3633 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 -0.5999 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -0.6029 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4955 -1.9554 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3497 -1.9288 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -2.5014 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -2.9014 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 -4.6368 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8570 -4.2407 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 -4.2769 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 2.7298 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 0.3830 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 0.8963 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 3.6082 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 4.5519 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 2.0365 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 3.8641 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 4.3763 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 2.5287 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 2.8627 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 1.1702 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -0.4047 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -4.4318 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -4.6430 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -0.8835 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
4 56 1 0 0 0 0
5 26 2 0 0 0 0
5 33 1 0 0 0 0
6 28 1 0 0 0 0
6 33 2 0 0 0 0
7 34 3 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 23 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
4.2 InChl
InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31)
4.3 InChlKey
VNADJTWHOAMTLY-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=C(C=C3)CCNC4=NC=NC5=C4C=C(C=C5)C#N
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
