3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
0.2899 0.4268 0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 -1.2048 0.5034 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7466 1.5412 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8895 0.4883 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 1.6963 0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.1532 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7986 0.2995 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0054 1.0471 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 -0.9193 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3366 -2.3772 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 -2.0152 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3920 -1.6398 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3757 0.6170 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2172 -0.4787 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 1.0771 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 1.1753 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 1.8169 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 1.4830 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 0.3100 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8652 2.2993 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -0.9384 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 3.6752 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 -0.4415 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 -1.8066 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2457 -0.0059 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6732 -2.7363 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2805 -0.9355 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9942 -2.3007 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7401 -0.5724 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 0.9617 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 1.5430 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1290 1.7906 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -1.3186 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 -0.6547 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 -3.1145 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -2.8656 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3091 -1.7008 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -2.9057 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9568 -2.1346 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2618 -2.3740 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9028 1.4746 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9838 0.2506 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2044 -0.8401 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7304 -0.0700 2.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 0.4888 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 1.9843 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 2.1966 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 1.4896 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 2.9031 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 -1.6670 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -1.3772 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 -0.7190 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5624 4.3638 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 4.0274 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 3.7330 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 -2.2199 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5027 1.0505 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 -3.7988 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3093 -0.5968 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7994 -3.0243 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 47 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
4.2 InChl
InChI=1S/C23H32N4O/c1-17-21(18(2)27(25-17)20-10-4-3-5-11-20)15-23(28)24-16-19-9-8-14-26-13-7-6-12-22(19)26/h3-5,10-11,19,22H,6-9,12-16H2,1-2H3,(H,24,28)/t19-,22+/m0/s1
4.3 InChlKey
SZFDMNRWIDABJQ-SIKLNZKXSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)CC(=O)NC[C@@H]3CCCN4[C@@H]3CCCC4
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
