3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-2.1438 -0.3958 1.1446 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -2.3124 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 -3.0454 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -1.5762 2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 -0.4965 -0.3364 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7862 1.9518 -0.3083 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 -1.7409 1.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 2.9805 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 4.1702 0.7964 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 3.3356 0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 0.7360 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 0.3951 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -0.0135 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 0.7780 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 0.2557 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 1.9872 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -1.1767 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 -0.7411 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 0.3763 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8289 -1.3921 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 -2.0892 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 3.1838 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 0.5763 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 0.0897 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 -0.4748 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 4.0219 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 0.1017 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -1.0206 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1463 -0.4388 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 -0.9938 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -3.6476 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4402 -0.4166 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -2.9679 2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -0.0989 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 1.2979 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 0.8457 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 0.9479 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0190 -0.4635 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 -1.8049 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 -0.2346 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -1.2805 2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -1.4721 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7027 -1.6630 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5191 -2.3201 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2721 1.0519 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7046 4.8947 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 0.5345 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 2.6062 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 4.2025 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9788 -1.4147 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -4.3083 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -3.9361 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2992 -3.7619 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5344 -1.3157 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2916 -0.3729 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5080 0.4636 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -3.1969 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 -3.5466 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 -3.2538 3.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 31 1 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 26 2 0 0 0 0
9 22 2 0 0 0 0
9 26 1 0 0 0 0
10 22 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one
4.2 InChl
InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)
4.3 InChlKey
HNLRRJSKGXOYNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)OC)SC(=C2)C3=C4C(=NC=NN4C(=C3COC)CN5CCNC(=O)C5)N
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
