3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 0 0 0 0 0 0999 V2000
-4.5778 3.2265 0.0986 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0668 2.4456 -1.2801 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 2.6992 0.8162 F 0 0 0 0 0 0 0 0 0 0 0 0
10.7925 2.1381 -1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0557 2.5582 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 -0.6476 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 -0.3267 0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 -0.8443 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 -0.0026 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3378 -0.4350 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7584 -0.7287 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2669 0.3096 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8055 -0.2382 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2284 -0.5304 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1536 -0.9515 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9696 -0.6125 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8240 -0.0026 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9406 -0.1853 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7629 -1.5723 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0770 0.9076 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6608 1.7737 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2981 -1.3503 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -1.4693 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 -0.8238 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7374 0.7167 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -1.6601 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -0.5672 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5635 2.2911 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 -1.6786 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1137 -0.4655 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -0.6257 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.9542 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -1.4808 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -0.7718 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3119 1.0391 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -0.7445 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 -0.4361 -1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 1.0522 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1162 0.1427 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1809 -1.4902 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1289 -0.3577 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5607 -1.8046 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9925 -0.1486 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4453 -0.6125 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0157 0.8335 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4052 0.5245 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4647 -1.1089 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2854 -1.6518 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3644 -0.2807 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7557 -0.8243 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2545 0.8460 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1932 -0.7360 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0799 -2.0361 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1164 -2.3127 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.0799 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 -2.3365 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 1.5604 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -2.6662 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 -2.0935 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 -0.9754 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 -0.8096 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.2087 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0364 3.0710 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 -1.7684 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6768 -1.7630 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -0.0251 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 1.5778 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 1.2613 3.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 1.4394 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 -0.0770 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 0.3554 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 -1.3376 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 63 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 28 1 0 0 0 0
22 24 2 0 0 0 0
22 29 1 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 34 1 0 0 0 0
29 33 2 0 0 0 0
29 59 1 0 0 0 0
30 35 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
4.2 InChl
InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
4.3 InChlKey
KIHYPELVXPAIDH-HNSNBQBZSA-N
4.4 Canonical SMILES
CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O
4.5 lsomeric SMILES
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O
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
