3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-2.5160 2.3426 2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8101 -2.6033 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 1.4487 -0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0799 -4.0718 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 2.1998 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5503 -1.9245 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 -0.5887 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7574 -2.7050 0.5661 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1055 -3.0227 0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 1.6091 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 2.4655 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 1.6647 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 3.1598 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 1.8654 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8205 2.5316 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 0.8915 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 3.0162 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1880 1.4635 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -0.4051 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 1.2529 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2113 -1.3363 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 2.4328 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 0.8802 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9082 0.3184 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5538 -0.9749 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 1.3648 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 -3.3678 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 0.7570 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 -3.1839 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8911 -1.4273 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 -0.8822 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1672 -1.7352 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8880 -3.4358 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 0.7071 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 3.5415 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 2.1329 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 0.7964 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 2.2363 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6725 3.9962 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 3.5851 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 3.8462 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 1.0840 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1717 -0.7073 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 2.2596 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 2.8221 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7024 0.0770 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 0.6081 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5185 -1.6789 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5380 -4.4222 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7003 -3.1712 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -1.0800 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2578 0.1231 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1462 -1.3977 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8094 -4.4658 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 28 2 0 0 0 0
4 29 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
6 48 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
7 51 1 0 0 0 0
8 30 2 0 0 0 0
8 33 1 0 0 0 0
9 32 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-3-oxo-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
4.2 InChl
InChI=1S/C24H21N5O4/c30-22-13-33-20-11-17(5-8-19(20)27-22)24(32)29(18-6-7-18)12-15-1-3-16(4-2-15)23(31)28-21-9-10-25-14-26-21/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,30)(H,25,26,28,31)
4.3 InChlKey
KOZGEDUWAQFVAV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N(CC2=CC=C(C=C2)C(=O)NC3=NC=NC=C3)C(=O)C4=CC5=C(C=C4)NC(=O)CO5
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
