3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
6.3524 0.3161 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 2.7974 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2229 -0.9760 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8665 0.0481 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7223 -0.3027 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 1.4698 0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 0.7266 0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 0.2735 0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 -1.2874 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 1.1999 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 -1.2475 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 0.8261 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 2.2452 -0.2874 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8439 1.4759 -1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4849 0.2176 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 2.6431 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1040 -0.4722 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 1.7961 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2831 0.5583 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 -0.7564 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9092 1.3619 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 1.0591 -2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 3.4117 1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -0.5860 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 1.5322 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -0.1126 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7044 -1.0901 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8877 -0.0240 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5828 -0.1026 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0883 -1.2598 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2717 -0.1937 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8721 -0.8116 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -1.3222 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8961 -1.1865 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6958 -2.5916 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3489 -2.3204 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 -3.7255 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9750 -3.5899 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 -1.6835 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 -1.9763 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3449 2.0190 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 1.5652 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 -2.2632 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7151 -0.9520 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7642 1.7117 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 0.5618 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 3.1614 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6733 2.1532 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5056 3.2667 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 1.7592 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -1.6513 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 2.1312 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8834 0.7045 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6204 1.9001 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 0.2365 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 4.2938 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 2.7901 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3313 3.7511 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -1.3725 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1577 2.4426 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -1.0545 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1244 -1.4366 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4503 0.4474 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4696 -0.3383 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3294 0.6975 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5446 -1.7396 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8770 0.1545 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1922 -0.2028 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0503 -2.7101 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4664 -1.4205 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 -2.2148 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8568 -4.7139 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3272 -4.4727 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 18 2 0 0 0 0
3 32 1 0 0 0 0
3 70 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 27 2 0 0 0 0
17 28 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 25 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
28 31 2 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 68 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 38 2 0 0 0 0
36 71 1 0 0 0 0
37 38 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-2-phenylmethoxypentan-3-yl]-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C30H35N5O3/c1-3-29(23(2)38-21-24-7-5-4-6-8-24)35-30(37)34(22-31-35)27-11-9-25(10-12-27)32-17-19-33(20-18-32)26-13-15-28(36)16-14-26/h4-16,22-23,29,36H,3,17-21H2,1-2H3/t23-,29-/m0/s1
4.3 InChlKey
QLRPRKJUMRQTOV-IADCTJSHSA-N
4.4 Canonical SMILES
CCC(C(C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)O
4.5 lsomeric SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)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
