3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-0.6777 1.1606 0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4551 -1.1489 -0.2474 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.1488 -2.8925 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -1.8169 0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 3.3871 0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 3.0814 0.5132 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3229 -1.6519 -0.0480 N 0 3 0 0 0 0 0 0 0 0 0 0
2.3166 -0.2247 -1.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8613 -0.3403 -1.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8909 1.2430 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 2.1313 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6991 -1.0669 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 1.8777 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 0.7742 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 -1.6926 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 1.9528 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -1.4276 -1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -0.3207 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6487 2.9447 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 2.2362 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 -3.1047 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 -4.1970 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 -3.0084 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 1.7715 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 0.9015 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2743 1.4380 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -0.4811 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 0.5920 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -1.3271 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.7905 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -0.5860 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 -0.2722 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 1.3442 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 1.6620 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 3.1713 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -2.0117 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 0.6680 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3991 -1.7707 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -2.5026 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 2.6455 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 0.9435 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -0.5438 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -1.9832 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1723 -2.0645 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 0.5145 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 -1.0052 -4.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 0.0389 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 3.9096 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7194 2.7250 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 3.0426 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3463 -1.0673 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 -3.3685 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -5.1512 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 -3.9550 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -4.3600 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 -2.2511 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7226 -3.9647 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -2.7457 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 2.5126 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 -0.9360 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3470 1.0451 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -2.3991 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 20 2 0 0 0 0
6 24 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
21 22 1 0 0 0 0
21 23 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 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
4.2 InChl
InChI=1S/C23H32N4O3/c1-14(2)21-11-18(16(5)10-19(21)13-24-15(3)4)12-22-25-26-23(30-22)17-6-8-20(9-7-17)27(28)29/h6-10,14-15,18-19,21,24H,11-13H2,1-5H3/t18-,19-,21-/m0/s1
4.3 InChlKey
YVTJJNCBOYPJBN-ZJOUEHCJSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC2=NN=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C(C)C)CNC(C)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
