3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 0 0 0 0 0 0999 V2000
-5.5646 4.3626 -2.1747 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 -4.9270 -1.6555 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 1.1552 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 0.5963 1.8310 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2939 1.1509 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 0.0826 -0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -0.1263 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 1.9426 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 0.6622 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -0.1951 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0847 1.8749 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 0.8433 2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 -0.3159 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5020 -0.2255 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 1.0838 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 1.0109 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 -1.4943 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 0.7948 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 1.5775 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 -2.2902 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0637 1.5768 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3212 -1.8579 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7275 -0.3751 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 2.7096 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 -3.4499 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3258 2.7090 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7540 -3.0175 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3129 3.2755 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -3.8135 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0571 -1.2607 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 0.0591 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3698 -1.7121 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0232 -0.3924 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 -1.7438 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3886 1.0076 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3529 -1.2779 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 -1.1529 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 0.3519 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 2.4609 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 2.5521 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9960 1.4600 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 -0.2747 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 -0.8045 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.7121 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 2.9010 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6219 1.3977 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 0.8660 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 1.8122 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 -1.2524 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -0.3788 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -0.1364 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.3480 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 2.0572 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 1.1603 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 -2.0361 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 1.1569 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0449 -1.2571 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 0.1977 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 3.1484 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 -4.0680 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3176 3.1514 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8012 -3.3024 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6430 -2.4002 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8015 -0.0651 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 -1.0351 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -1.9249 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3254 -2.7046 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7354 0.5270 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 1.9070 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 1.3379 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3750 -1.6292 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
6 58 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
15 18 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
21 26 2 0 0 0 0
21 56 1 0 0 0 0
22 27 2 0 0 0 0
22 57 1 0 0 0 0
23 30 2 0 0 0 0
23 31 1 0 0 0 0
24 28 2 0 0 0 0
24 59 1 0 0 0 0
25 29 2 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 36 2 0 0 0 0
32 63 1 0 0 0 0
33 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
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
4.2 InChl
InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)
4.3 InChlKey
ZBIAKUMOEKILTF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
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
