3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
-4.9751 -2.1150 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 3.0661 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 2.1674 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3403 0.6298 0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6453 1.4025 -1.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7579 -0.1276 -0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3185 1.5979 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9854 -0.3119 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0005 2.3439 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6672 0.4339 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -0.0826 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 2.1152 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 -0.7040 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 -2.0787 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 0.0948 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 -1.8556 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -2.6545 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -0.4809 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 -2.4528 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 -1.7133 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 -3.7677 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6679 -2.2889 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5144 -4.3432 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -3.6038 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 -1.5183 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 0.8679 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 2.2193 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0279 2.6615 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 0.4822 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 3.1848 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0963 1.4475 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7737 2.7989 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 2.5850 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 1.0985 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 2.3378 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -0.9922 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7267 -0.9307 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2622 2.9648 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7523 3.0202 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 0.9323 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 -0.3026 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 -0.8266 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 0.6159 2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8102 1.4121 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5773 2.6901 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 2.8042 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 -2.7120 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5117 1.1673 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -3.7240 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 0.1768 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -0.7194 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -4.3716 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -5.3643 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6242 -4.0691 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 0.2288 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 2.0743 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 3.7058 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 -0.5390 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 4.2421 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1306 1.1487 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5562 3.5505 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 3.0228 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 33 1 0 0 0 0
2 62 1 0 0 0 0
3 33 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 33 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzoyl]amino]phenyl]acetic acid
4.2 InChl
InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
4.3 InChlKey
UTWXDNZWMQAUKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC=C4CC(=O)O
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
