3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
2.5380 -2.8310 -2.2167 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 3.2496 0.8334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3292 -2.3363 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 0.1329 -1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 -1.0776 -0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 0.5549 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -0.3746 -0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0609 3.6087 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 3.0681 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 2.2027 -0.6728 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 -1.4386 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9953 0.3834 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -0.8888 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 0.9933 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1929 -1.6536 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 1.3289 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 0.7570 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4665 2.6622 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0912 -1.7572 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 1.5198 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 3.4196 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 2.8687 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2248 0.9724 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 1.7799 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 3.1833 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 -1.5640 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6732 1.3013 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 -2.7815 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -1.5243 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -3.9195 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9030 -3.9592 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 -2.7020 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2907 -5.1786 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 -1.0592 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -2.5296 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 0.6744 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 0.8239 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -1.4038 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -1.1096 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4198 0.6730 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 2.0803 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6892 -1.0985 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 -2.6740 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 -0.2789 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 -0.7796 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 -2.3948 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 4.4634 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8796 -2.4001 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -0.4992 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 2.1427 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 3.6998 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 3.6811 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.5900 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9658 -4.9015 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0687 -2.6586 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 1.9229 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 3.1626 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -5.6260 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 -5.9051 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 -4.9882 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 48 1 0 0 0 0
4 27 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
7 49 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
10 27 1 0 0 0 0
10 56 1 0 0 0 0
10 57 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
23 24 2 0 0 0 0
24 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
4.2 InChl
InChI=1S/C23H27FN6O3/c1-14-3-4-17(16(24)11-14)26-21-15-12-19(30-7-5-29(6-8-30)9-10-31)20(33-2)13-18(15)27-28-22(21)23(25)32/h3-4,11-13,31H,5-10H2,1-2H3,(H2,25,32)(H,26,27)
4.3 InChlKey
CPDGCAFPSYOTGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NC2=C(N=NC3=CC(=C(C=C32)N4CCN(CC4)CCO)OC)C(=O)N)F
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
