3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.0033 3.7337 -1.9891 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6803 1.8313 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 -3.7886 0.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 0.2526 -1.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7013 0.2802 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6819 0.4410 -1.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -0.3453 -0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -3.9051 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -2.2077 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -1.6835 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 -2.4783 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -1.4120 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -1.7125 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 2.8505 -1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6814 -2.7536 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -1.3997 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -2.4914 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 -1.1376 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8732 3.3178 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 -2.6522 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 -0.8886 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 -2.3546 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 -0.2078 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 3.9907 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -2.0930 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 0.0540 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8229 -0.6088 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 0.5469 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 3.7327 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 3.3277 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5731 -2.4036 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2776 4.1577 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 3.7529 2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 4.1679 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 0.0864 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 2.4312 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -3.3780 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -0.9727 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 -2.9124 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -0.5279 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -3.3180 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 0.5691 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 0.0548 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 4.4273 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 4.7877 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 3.6181 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 -2.8372 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7926 0.9997 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3747 -1.5477 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0463 0.0216 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 3.0245 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8019 -1.8334 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1464 -3.3358 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -1.8296 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 4.4838 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 3.7638 3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5022 4.4992 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0467 0.7306 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 28 2 0 0 0 0
5 35 1 0 0 0 0
5 58 1 0 0 0 0
6 35 2 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
7 43 1 0 0 0 0
8 20 2 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 29 1 0 0 0 0
19 30 2 0 0 0 0
20 31 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 35 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 34 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)
4.3 InChlKey
WWQTWEWAPUCDDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=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
