3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
8.3690 -3.1963 0.2271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 0.5779 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 3.1471 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0768 -0.9213 2.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 0.9612 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -0.2846 -0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -0.3782 -0.3251 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 -0.5919 -1.2083 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8534 -0.7536 0.8142 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 2.0585 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 1.9283 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 0.9050 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 0.7161 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -0.7438 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 3.4470 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 -0.6911 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 -0.0301 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 4.0619 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -0.7817 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -0.5517 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.7272 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 0.1555 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 -1.1935 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2516 -0.5076 -2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3062 -0.8240 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -2.1731 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1433 -1.9883 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4894 -0.8160 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9035 -0.8047 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6216 -1.3692 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -1.2004 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 3.9426 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 1.8787 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 5.0892 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 -0.8889 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2376 -0.4764 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4515 1.0579 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 -1.3585 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 -0.3987 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2016 -0.6666 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8509 -3.0721 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1299 -0.6868 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2363 -1.8414 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7331 -0.1821 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5408 -0.4465 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 21 2 0 0 0 0
8 24 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 42 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 26 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(4-chloroanilino)furo[2,3-d]pyridazin-7-yl]oxymethyl]-N-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
4.3 InChlKey
QFCXANHHBCGMAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)COC2=NN=C(C3=C2OC=C3)NC4=CC=C(C=C4)Cl
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
