3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
6.4721 -3.4387 -0.3632 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -3.0288 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -1.2103 0.5482 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 2.4682 -1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 0.2601 1.5026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 -0.2130 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 0.6416 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -1.6988 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 0.2399 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7712 -2.0416 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7470 0.3101 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 -0.5921 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 1.7832 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -0.3658 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 0.7985 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 1.5889 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 2.4004 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2261 -1.8170 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -1.6992 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 -1.2630 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 3.7971 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4090 -0.9516 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0601 -2.5762 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1340 -2.3591 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 4.5219 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 3.8166 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -0.5319 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -0.5355 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0168 0.2872 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 0.6518 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5663 0.7571 -2.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 1.7160 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 0.4827 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 -2.0134 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 -2.3439 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 0.4764 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 0.8119 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 -3.1041 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -1.8567 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 0.4021 2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 1.4855 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 2.2591 2.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 0.9262 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -1.8563 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 -1.0911 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 4.3286 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 -3.4082 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 5.6056 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 4.3339 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -0.8393 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7293 -0.8335 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4846 1.2908 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0607 1.6762 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 -0.0003 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6408 0.9571 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 26 2 0 0 0 0
5 28 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
22 28 2 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(5-methylpyridin-3-yl)methanone
4.2 InChl
InChI=1S/C26H24ClN3O/c1-17-13-21(16-28-15-17)26(31)30-11-8-18(9-12-30)24-23-7-6-22(27)14-20(23)5-4-19-3-2-10-29-25(19)24/h2-3,6-7,10,13-16H,4-5,8-9,11-12H2,1H3
4.3 InChlKey
WNAGDOYJHMJPBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)C(=O)N2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
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
