3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 93 0 1 0 0 0 0 0999 V2000
-6.2375 0.6812 -2.4632 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 3.4666 -0.1258 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 -1.5216 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8117 -0.6008 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -3.1685 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8244 -1.2159 0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -1.5946 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3318 -0.7747 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1237 1.5004 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 0.8163 0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6553 2.6887 -0.6361 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8781 0.8894 0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2211 2.9264 1.0144 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4503 2.1755 0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4233 -0.2977 -0.0735 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0088 -2.5281 0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9897 -2.0155 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -2.0505 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 -0.7094 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -2.0829 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2707 0.1040 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6377 0.2605 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2879 0.7148 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -2.6724 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 -1.9905 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 -0.3776 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 1.1502 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 1.2089 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -2.1087 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 -2.2669 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 -2.7803 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 0.9739 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -1.3311 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8229 -2.5035 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 -2.6620 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 0.4183 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 1.3719 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0104 -0.9332 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 2.0798 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 2.1385 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0537 1.6503 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2571 0.4940 0.3917 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2082 2.5740 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7878 0.0014 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0562 0.8973 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3504 3.5184 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1616 2.0711 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8678 1.1051 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4821 0.3090 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 -3.4772 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0220 -2.2300 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8274 -2.4008 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2765 -3.0628 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 -1.3788 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -0.0012 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -1.3097 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -2.8325 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -2.3893 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 0.7823 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 0.7144 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4585 0.4439 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4732 -0.4498 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5887 -3.3856 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2495 -1.6976 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 0.8952 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -1.9212 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 -2.1692 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 1.7395 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4499 -2.3896 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3417 -2.6153 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 -2.8722 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5290 2.4340 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7287 -1.7321 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 2.4188 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 2.5237 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5618 0.8238 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2961 -0.5976 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0938 0.5593 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0872 1.9896 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2177 4.5878 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4958 2.9311 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8722 2.2000 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3008 0.8117 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9014 0.7689 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4859 0.7059 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1290 0.5570 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4138 -0.7816 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 43 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 44 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 41 1 0 0 0 0
10 36 1 0 0 0 0
10 44 1 0 0 0 0
10 47 1 0 0 0 0
11 46 2 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 44 1 0 0 0 0
13 41 2 0 0 0 0
13 46 1 0 0 0 0
14 47 2 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 39 1 0 0 0 0
28 40 2 0 0 0 0
28 65 1 0 0 0 0
29 34 1 0 0 0 0
29 66 1 0 0 0 0
30 35 2 0 0 0 0
30 67 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 37 1 0 0 0 0
32 68 1 0 0 0 0
33 38 2 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 43 2 0 0 0 0
39 74 1 0 0 0 0
40 43 1 0 0 0 0
40 75 1 0 0 0 0
41 76 1 0 0 0 0
42 45 1 0 0 0 0
42 48 1 0 0 0 0
42 77 1 0 0 0 0
45 49 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
48 82 1 0 0 0 0
48 83 1 0 0 0 0
48 84 1 0 0 0 0
49 85 1 0 0 0 0
49 86 1 0 0 0 0
49 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H38F2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
4.3 InChlKey
HUADITLKOCMHSB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)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
