3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
5.0931 1.1433 -1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5962 0.3680 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 -0.1251 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 0.0421 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 -0.4522 0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6127 -0.1793 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4998 -1.1448 0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -1.2920 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8298 1.1296 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 -1.1992 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 1.1961 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 -0.2061 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4144 0.1234 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 -1.1070 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 0.6094 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8597 0.3011 -0.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0623 -0.3700 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1862 -0.6574 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 0.9902 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -1.1878 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 0.5285 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7362 0.9186 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3441 0.2833 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5919 -0.8382 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 -1.2609 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 -0.5759 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5041 1.0715 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2375 0.2886 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0450 2.0630 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2837 -0.4606 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -1.3589 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 -2.2164 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9372 1.2111 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2467 1.9915 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -1.2383 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 -2.0737 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 1.2208 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 2.1328 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 -1.7499 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 1.3115 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6405 1.0740 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -1.3321 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 1.6056 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.9010 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 1.1927 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6648 1.2947 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0238 0.1567 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5170 -0.4789 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8536 -1.6417 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9682 -1.2748 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 -1.9625 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0862 -1.2095 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0123 1.7445 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1710 1.7170 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7355 2.5218 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 2.8378 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0305 -0.1969 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3546 -0.2698 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1220 -1.5236 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 21 2 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
19 27 2 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 29 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 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-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
4.3 InChlKey
IVIVGYTUQVJVPF-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)OC
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
