3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-1.7634 1.4972 -0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 -2.6895 0.6925 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7644 1.7661 1.3924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9414 1.0707 1.5977 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.2531 -0.7467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9370 -0.3791 0.7926 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6756 0.6375 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 2.0465 -0.5249 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1754 0.2717 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 2.0374 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 0.9400 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9258 -1.3972 1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3530 2.7080 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -0.8242 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 0.7980 -2.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 3.3292 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 1.9935 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -3.4897 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -3.4168 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 0.9368 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 -3.0338 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 0.3027 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -2.6646 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 -0.2994 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 0.2880 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7200 -0.9164 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -0.3287 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1000 -0.9310 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -1.2331 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -0.7090 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 0.1149 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 0.7064 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 2.6585 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 1.1065 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 0.9844 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -1.0055 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -1.4799 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 2.7136 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 3.7580 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -1.7002 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 -1.1544 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -0.4620 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 0.0581 -3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 1.0131 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 1.7376 -2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 4.1345 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 3.2673 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 3.6146 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -4.5386 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -3.4826 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 -2.8709 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -4.3742 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0532 -3.6223 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -2.3336 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -0.3003 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 0.7456 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 -1.3855 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5847 -0.3407 -2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0279 -1.4114 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
21 23 3 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[[(1S,4S,6S)-3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]prop-2-yn-1-amine
4.2 InChl
InChI=1S/C24H31N3O/c1-6-12-27(5)16-21-13-18(4)20(14-22(21)17(2)3)15-23-25-26-24(28-23)19-10-8-7-9-11-19/h1,7-11,13,17,20-22H,12,14-16H2,2-5H3/t20-,21-,22-/m0/s1
4.3 InChlKey
LQHAYDJSMMKVEL-FKBYEOEOSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC2=NN=C(O2)C3=CC=CC=C3)C(C)C)CN(C)CC#C
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
