3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-1.7755 -3.0771 -2.9396 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 -2.1404 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -0.6453 1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 1.9747 1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 -0.6318 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -1.0093 -1.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 0.1503 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 -0.5347 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 1.4389 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 0.2676 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5031 1.4798 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.7556 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 2.4840 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 -0.1548 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 2.5692 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 -0.9760 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -2.1810 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 3.5814 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 -1.3890 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 3.6231 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3484 -1.7869 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -1.7115 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -2.1485 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 -1.1215 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -0.0306 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 -1.1718 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 1.0098 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0823 -0.1313 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 0.9594 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1380 3.0590 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.3992 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -2.3680 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 2.4555 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 0.4471 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2156 2.6178 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 -3.1356 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 4.4146 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6196 -1.7410 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 4.4885 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -2.0177 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 0.0274 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 -2.0187 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5088 1.8247 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -0.1760 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8617 3.7753 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5198 2.7316 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 3.5852 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
28 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-(9H-fluoren-9-yl)-4-(4-methoxyphenoxy)pyridazin-3-one
4.2 InChl
InChI=1S/C24H17ClN2O3/c1-29-15-10-12-16(13-11-15)30-23-21(25)14-26-27(24(23)28)22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-14,22H,1H3
4.3 InChlKey
QHVSQUYCVUHYKT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3C4=CC=CC=C4C5=CC=CC=C35)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
