3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
0.2650 -1.1575 0.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 -0.9559 0.2083 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3114 0.9297 0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4264 0.1417 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7745 -0.9059 -1.0355 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0175 -0.8500 0.8143 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7478 -1.5089 -0.3639 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8107 0.0892 -0.6497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2570 0.0400 -0.6119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7733 -1.3654 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 1.4887 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9598 -2.3015 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -2.4363 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 0.4622 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 -0.9142 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8542 1.5518 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4404 0.4515 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 0.6935 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9512 0.4892 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 0.6925 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 -0.0560 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 1.2442 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 0.4941 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 0.0559 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3382 1.0906 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 2.3687 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1887 0.1679 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1170 -0.0986 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 0.7321 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 -1.5431 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 -1.4648 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 1.7719 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 2.2416 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 -3.0472 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -2.5503 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 -2.3924 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 -3.4258 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 1.2615 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -0.3695 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2498 -1.1684 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2971 -1.6616 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2006 2.5316 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 1.4331 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5325 0.4497 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2071 0.6506 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 1.7195 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -0.5543 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.3334 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 1.2661 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 0.0123 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 -1.1252 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 1.1705 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 2.3109 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 1.5156 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 -0.1098 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4982 2.0141 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 1.2880 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 2.8619 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 2.5822 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 2.7802 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1031 0.9141 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 7 2 0 0 0 0
6 7 1 0 0 0 0
6 27 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 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 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 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]-N-methyl-4-(tetrazol-1-ylmethyl)cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C20H34N6O/c1-24(14-18-5-4-12-25-11-3-2-6-19(18)25)20(27)17-9-7-16(8-10-17)13-26-15-21-22-23-26/h15-19H,2-14H2,1H3/t16?,17?,18-,19+/m0/s1
4.3 InChlKey
ORJWKYZXZHZGBX-WZOJCFFYSA-N
4.4 Canonical SMILES
CN(C[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)C3CCC(CC3)CN4C=NN=N4
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
