3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
7.6070 2.2666 -0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -1.0074 0.6482 N 0 0 3 0 0 0 0 0 0 0 0 0
0.2718 -1.0897 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 1.6849 0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -2.4563 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 -0.2673 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 0.2289 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 -0.3702 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 1.0170 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -2.8150 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -3.1621 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 1.5332 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 0.9975 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -0.4024 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 0.9604 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -1.2098 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1600 1.7283 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 -1.4255 -1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8042 -1.7760 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 1.9249 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 2.2754 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -2.2052 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -2.5557 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 2.6664 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 3.0170 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2629 -2.7702 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5159 3.2123 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.7781 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.5382 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5135 -0.9307 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6258 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 0.8611 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 0.3899 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 1.8621 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 -2.1571 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 -2.7999 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 -3.8385 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -3.1173 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 -4.2280 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -2.7633 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7385 0.7059 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 2.1911 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 1.6399 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -0.9930 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.6193 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3289 3.0171 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 1.5064 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9267 2.1327 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7652 -2.3723 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 -2.9958 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 2.8184 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0101 3.4421 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -3.3773 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4326 3.7895 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 46 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 8 1 0 0 0 0
3 14 2 0 0 0 0
4 13 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 13 2 0 0 0 0
9 12 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
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butan-1-ol
4.2 InChl
InChI=1S/C23H27N3O/c1-18(2)26(15-9-10-16-27)21-17-24-22(19-11-5-3-6-12-19)23(25-21)20-13-7-4-8-14-20/h3-8,11-14,17-18,27H,9-10,15-16H2,1-2H3
4.3 InChlKey
PKBSUZWFQXNCSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCCCO)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
