3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
3.8829 -2.0491 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -0.2395 -1.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 0.4932 0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 1.2176 -1.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 4.1989 1.5517 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 4.1887 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -0.3557 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0100 -2.6131 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 -1.4982 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 -0.5692 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 -1.7092 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -0.5990 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 0.3259 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -2.8427 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3121 -1.9188 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 -0.8102 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5059 0.1591 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 0.5141 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 -0.5417 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 0.1683 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5517 -0.8876 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -0.5327 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -0.8934 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 2.5111 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2072 3.2079 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -2.5093 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3832 -3.7947 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1811 -1.4315 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -2.7789 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 3.5606 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 3.5508 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 4.4783 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 -3.5738 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 -1.6687 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 -0.0804 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -2.2322 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -1.5608 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 0.3503 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0756 -1.0924 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 0.5240 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 1.3023 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -3.3520 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8821 -3.5006 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 -2.5608 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 -1.7628 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3487 -1.4328 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6063 0.1436 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 0.9733 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -0.8157 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8812 0.4408 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0994 -1.4209 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 3.1298 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6659 -4.5534 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 -3.6139 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3923 -4.2107 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 -0.5754 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 -1.0410 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1883 -1.8439 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 -1.8801 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 -3.3653 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 -3.3459 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 3.3512 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 3.3216 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 4.9905 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 23 2 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 18 1 0 0 0 0
4 24 2 0 0 0 0
5 30 2 0 0 0 0
5 32 1 0 0 0 0
6 31 1 0 0 0 0
6 32 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
4.2 InChl
InChI=1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3
4.3 InChlKey
DFENTOUMMDWZAF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5
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
