3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
5.4766 -0.8907 -1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 3.5771 2.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2322 2.0294 0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -0.3621 -0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 1.3649 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 0.3127 0.8485 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 1.7128 -0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 3.3324 0.8568 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -0.4718 -1.4224 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8516 -1.9749 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -0.2039 -2.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0464 0.3913 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 -2.2514 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 -3.7412 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.9429 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 -0.6416 -3.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 1.2768 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 -4.0244 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 3.0103 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 2.6817 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1804 1.4782 3.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 3.1905 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 -4.0485 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -4.2622 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 2.2492 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2195 -4.3105 2.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3827 -4.5242 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 2.5745 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3951 -4.5484 1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 1.0492 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1609 1.6999 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 0.1746 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 0.5000 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 3.2739 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0965 -1.5667 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 -0.1485 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 -2.3504 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 -2.5505 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6108 0.8686 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 -1.7022 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6891 -1.8688 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -4.1426 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -4.2988 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 -1.7277 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.1626 -4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -0.3738 -4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 -0.6714 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 1.3117 3.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 0.7849 3.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 2.4972 3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 4.0767 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 3.2856 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 4.1968 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -3.8623 2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -4.2431 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 -4.3285 3.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -4.7077 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 3.5188 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 0.7854 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -4.7517 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -0.7384 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 3.3729 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 4.1213 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 3.2897 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0450 -1.3644 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 -2.1325 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 -2.1947 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 47 1 0 0 0 0
2 19 2 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 33 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 12 2 0 0 0 0
6 17 1 0 0 0 0
7 20 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2S,3S)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m0/s1
4.3 InChlKey
MYTWFJKBZGMYCS-GHTZIAJQSA-N
4.4 Canonical SMILES
CC1=C2C(=O)NC(=NN2C(=N1)C(CCCC3=CC=CC=C3)C(C)O)CC4=CC(=C(C=C4)OC)OC
4.5 lsomeric SMILES
CC1=C2C(=O)NC(=NN2C(=N1)[C@H](CCCC3=CC=CC=C3)[C@H](C)O)CC4=CC(=C(C=C4)OC)OC
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
