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
3.2020 -3.9526 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 3.1336 -0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.9488 1.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 2.2046 -1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 0.3446 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -1.1815 -0.7053 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 0.9022 0.8139 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 2.9791 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -2.0516 0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1244 -2.7765 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -3.0218 1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7322 -0.9793 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 -1.8195 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 -1.1057 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 1.0278 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 -3.8047 2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 0.0650 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 -2.0402 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 2.4522 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 2.1956 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7526 0.2249 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 2.9715 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -2.3529 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -2.5915 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 2.7647 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -3.2169 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 -3.4555 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 1.9431 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 -3.7682 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 3.3952 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 1.7521 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 3.2041 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 2.3825 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 0.3419 2.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 2.8849 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -1.5457 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -3.5890 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -3.2508 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 -2.4552 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0947 -1.0712 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -2.3966 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -0.3946 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -0.4805 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -4.4569 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -4.4619 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -3.1356 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -4.5156 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 0.6655 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 -0.7399 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6718 0.8753 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 3.9842 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 4.0427 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 2.6310 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 -1.9310 -2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -2.3347 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 -3.4602 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -3.8776 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 1.4769 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 4.0378 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -4.4392 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 3.7251 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5298 -0.2684 2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 1.0907 3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -0.3374 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6182 3.9724 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 2.6302 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9205 2.5383 -3.0473 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-[(2R,3R)-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+/m1/s1
4.3 InChlKey
MYTWFJKBZGMYCS-NQIIRXRSSA-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
