3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-1.9061 3.6111 1.1762 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 -3.0968 3.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4147 0.8977 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -3.9831 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -4.1896 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 2.0997 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 3.7918 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 3.5627 2.3029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 4.6719 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -1.9833 1.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.1410 0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 -0.1912 0.8888 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6247 0.3905 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -1.6548 -1.7765 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 1.6622 -0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 1.8561 -0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -1.7705 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 -1.5035 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -0.3111 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 -0.0439 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -2.6704 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 -1.9894 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -2.0941 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 -0.9536 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4529 0.7445 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 -2.9265 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 -0.8092 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 -0.7357 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -3.0446 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5828 1.0814 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 1.2344 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 -2.7608 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 2.5417 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1380 0.3928 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 0.5621 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 3.0074 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 0.8587 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2593 2.5270 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9300 2.1660 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -5.0679 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 3.9792 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -2.4197 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -2.0768 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -2.1372 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 -1.6134 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 0.3309 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -0.1872 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 0.2708 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 0.6005 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -0.3555 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 1.1711 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 1.1247 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8385 -3.4131 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 3.2056 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 -0.6278 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -0.2678 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 4.0251 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 0.2034 -3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 2.5286 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 -5.4570 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -4.5937 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4019 -5.9249 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 4.4480 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 4.2815 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9396 4.3741 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 4.6846 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4301 4.4047 2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 2 0 0 0 0
2 21 2 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 40 1 0 0 0 0
6 30 1 0 0 0 0
7 66 1 0 0 0 0
8 67 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 35 1 0 0 0 0
14 28 2 0 0 0 0
14 32 1 0 0 0 0
15 38 2 0 0 0 0
16 35 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
27 50 1 0 0 0 0
29 32 2 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 53 1 0 0 0 0
33 36 1 0 0 0 0
33 54 1 0 0 0 0
34 37 2 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 39 2 0 0 0 0
36 57 1 0 0 0 0
37 39 1 0 0 0 0
37 58 1 0 0 0 0
38 41 1 0 0 0 0
39 59 1 0 0 0 0
40 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
4.2 InChl
InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38)
4.3 InChlKey
SWMDAPWAQQTBOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC
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
