3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 90 0 1 0 0 0 0 0999 V2000
-6.2806 1.5604 1.8002 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.3463 3.1503 2.6811 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2487 -0.1527 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0923 -1.3061 -1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 1.1937 -1.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8801 -1.1901 1.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 0.9112 -0.9394 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 0.7622 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 -2.9058 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 -3.9481 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6547 0.4734 0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 -3.9734 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6942 -0.0380 0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8247 0.9384 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5088 -0.7699 0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2684 -0.0194 -1.5823 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0645 -1.2221 -2.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 -0.3234 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0438 2.0676 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -0.4122 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 2.0145 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2248 -1.9252 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4510 0.2357 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 0.0184 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0926 0.9830 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5127 0.6902 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9729 1.3123 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8243 0.0608 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 0.1997 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 1.8367 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 1.1241 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0464 -0.2099 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 1.5180 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 0.2703 -2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 1.9073 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8680 2.2142 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7193 0.9627 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9546 -2.9282 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2738 0.5457 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4269 -0.2822 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7402 1.4460 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2413 2.0393 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 -4.5631 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3397 -0.3593 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6066 1.1958 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7923 -0.6558 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3197 -1.8873 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4676 -2.5599 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7994 0.9138 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5118 -1.0901 -3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4782 -2.1426 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 -0.3546 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -1.2046 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 3.0042 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 2.0859 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -0.4875 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.3318 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 2.1026 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 2.8789 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1407 -2.4677 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7558 -1.5775 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 0.0308 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 -0.8828 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2260 -0.7756 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 -0.4592 -2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.4481 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4125 -0.8571 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 2.2185 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -0.3317 -3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 2.5709 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4969 3.0544 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7868 0.8125 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -2.1821 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7587 -1.0018 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3516 2.1095 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 -5.4687 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3474 1.9454 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5844 0.0917 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4475 -0.9419 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6560 -1.6060 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5083 -2.6127 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8159 -3.4359 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1510 -2.8906 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3115 -1.8729 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 42 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 10 1 0 0 0 0
9 22 1 0 0 0 0
9 38 1 0 0 0 0
10 43 2 0 0 0 0
11 39 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 38 2 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 46 1 0 0 0 0
14 45 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 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 62 1 0 0 0 0
24 63 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 36 1 0 0 0 0
28 37 2 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 65 1 0 0 0 0
30 35 2 0 0 0 0
30 66 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 40 1 0 0 0 0
32 67 1 0 0 0 0
33 41 2 0 0 0 0
33 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
36 42 2 0 0 0 0
36 71 1 0 0 0 0
37 42 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
43 76 1 0 0 0 0
45 77 1 0 0 0 0
46 47 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
47 48 1 0 0 0 0
47 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
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-propyl-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C34H36Cl2N8O4/c1-2-13-44-33(45)43(24-39-44)28-6-4-26(5-7-28)40-14-16-41(17-15-40)27-8-10-29(11-9-27)46-19-30-20-47-34(48-30,21-42-23-37-22-38-42)31-12-3-25(35)18-32(31)36/h3-12,18,22-24,30H,2,13-17,19-21H2,1H3/t30-,34-/m0/s1
4.3 InChlKey
JAKXPLQZZCVGBG-NHZFLZHXSA-N
4.4 Canonical SMILES
CCCN1C(=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)Cl)Cl
4.5 lsomeric SMILES
CCCN1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
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
