3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-7.0827 -0.8232 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -2.1798 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 -0.9616 -1.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 1.3075 -0.5651 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 1.1280 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 2.3680 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 4.6045 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7445 -0.8881 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -2.3169 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 -0.9500 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -2.7264 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 -2.3512 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -3.1681 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 0.1735 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 -2.8405 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 -4.4460 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5047 -4.1118 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 -4.9153 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 0.0607 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 1.2015 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.3506 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -0.0628 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 3.5793 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9542 0.1445 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 3.6665 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7932 -1.1009 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 4.8843 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 5.7725 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 5.9623 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0022 -1.9141 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3769 -1.4473 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 -1.6923 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 0.0495 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -2.4372 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 -3.0218 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 -0.3068 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -0.5474 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -3.5552 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -1.9196 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 -2.2276 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -5.0918 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2424 -0.8383 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5287 -4.4706 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -5.9051 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 1.9748 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -0.3596 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -0.8905 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 0.4483 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3773 0.9411 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 2.8350 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3897 4.9935 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 6.5818 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 6.9209 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -2.2561 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6734 -2.7377 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3559 -1.0851 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7118 -0.6115 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1065 -2.2584 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 26 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 23 1 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
4.2 InChl
InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
4.3 InChlKey
WBKCKEHGXNWYMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCNC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCC4=CC=CC=C4CC3
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
