3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-0.6606 3.9892 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 4.6061 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 -1.5361 0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 -6.0221 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 1.2188 -0.6742 N 0 0 3 0 0 0 0 0 0 0 0 0
5.0647 -1.4007 0.4577 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4725 2.0545 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -0.1891 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9823 1.6136 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 0.6455 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 0.1242 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3229 -0.8302 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8580 -1.2502 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 1.6353 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9421 -2.8121 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 1.2370 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 2.4695 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 1.6525 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9270 2.8849 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 2.4764 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 2.9084 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 2.2224 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 1.1094 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 3.5056 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0826 1.2838 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 3.6800 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 2.5690 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -1.3960 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 -2.6222 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -3.7585 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -2.5844 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -4.9098 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0175 -3.7357 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 -4.8984 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 -5.9406 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 2.6464 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 1.6163 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 0.7374 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0462 0.9515 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 0.1500 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6779 0.2489 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6300 -1.3536 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.9635 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 -1.4790 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4471 -1.9952 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 -3.4205 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -3.2200 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 -2.9280 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 0.6063 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9901 2.8084 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4218 1.3381 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 3.5201 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.1284 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 0.4836 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -0.2415 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 4.6753 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 2.7063 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 -3.7838 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -1.7166 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 5.4050 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 -5.8123 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 -3.6606 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 -5.2163 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -6.9218 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -5.7419 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 24 1 0 0 0 0
2 60 1 0 0 0 0
3 28 2 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 53 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 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 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 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
N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
4.2 InChl
InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
4.3 InChlKey
IJNIQYINMSGIPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O)NC(=O)C4=CC=C(C=C4)OC
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
