3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 74 0 1 0 0 0 0 0999 V2000
3.8518 -1.8112 -0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 0.9699 0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 0.8465 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 -3.4003 -0.4567 N 0 0 3 0 0 0 0 0 0 0 0 0
-2.1722 -1.4235 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -0.0589 -1.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 -3.9556 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 -4.2910 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 -3.2957 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -3.8552 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 -2.0384 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 -4.8926 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -5.3738 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -3.2089 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 -1.3681 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -0.1144 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 2.3859 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8591 0.5559 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 -1.1463 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 0.5128 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 1.9577 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 3.0006 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0508 2.9172 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1346 2.6582 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 0.3252 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 0.5310 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 1.0997 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 2.9184 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 2.3503 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4828 1.1363 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 1.7049 3.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 4.2719 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 3.7036 -2.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 1.7233 2.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 4.6645 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -3.8616 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 -5.0338 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -3.7465 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.4442 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 -2.2125 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -3.6685 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 -4.9397 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 -5.5611 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 -4.1070 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 -5.4799 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -6.0545 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 -4.9310 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -5.9841 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -3.3925 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8086 -3.6387 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -1.8252 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 -1.2825 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8692 -1.5339 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 4.0849 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2539 2.5813 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 2.8655 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1645 4.0014 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.6812 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9934 2.4411 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4481 3.6980 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 2.5177 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 2.0085 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 0.0774 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 1.0936 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 2.6291 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8381 1.6140 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 1.1507 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 2.1621 4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7936 5.0200 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 4.0094 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5840 2.1948 3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 5.7182 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 11 1 0 0 0 0
5 16 2 0 0 0 0
6 15 1 0 0 0 0
6 18 2 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 15 2 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
27 31 2 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
29 33 2 0 0 0 0
29 66 1 0 0 0 0
30 34 2 0 0 0 0
30 67 1 0 0 0 0
31 34 1 0 0 0 0
31 68 1 0 0 0 0
32 35 2 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetate
4.2 InChl
InChI=1S/C29H37N3O3/c1-22(2)32(18-12-13-19-34-21-26(33)35-29(3,4)5)25-20-30-27(23-14-8-6-9-15-23)28(31-25)24-16-10-7-11-17-24/h6-11,14-17,20,22H,12-13,18-19,21H2,1-5H3
4.3 InChlKey
TUQMNTRUQSTQNJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCCCOCC(=O)OC(C)(C)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3
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
