3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-6.8178 -2.5081 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 0.8284 -0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -0.6290 -0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -0.3784 -2.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.0425 -2.0118 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 0.1285 0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2130 1.1543 0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9537 0.2649 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3480 1.6839 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5763 0.2693 2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 0.6881 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6713 2.5238 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 2.7825 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 1.8043 -1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.1660 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 -0.7886 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 4.1998 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -1.2769 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 -0.5243 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 0.7074 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 -2.6433 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3591 -1.9089 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 -0.3021 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -0.4972 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3270 -1.6283 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 0.4446 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 -1.8178 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 0.2551 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 -0.8762 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2755 -1.0792 1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 -0.8927 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 1.3003 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 0.0100 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -0.4881 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 1.7941 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 1.2495 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5193 0.6415 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.4231 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 3.3451 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 1.7674 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 2.7622 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3472 0.0018 4.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 1.0866 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -0.6710 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8647 -1.7934 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -0.7971 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -0.5921 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 4.3711 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7091 4.9273 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 4.4124 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3232 -1.4148 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9140 -0.6541 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 0.1255 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -0.1069 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 -3.1008 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 -3.3265 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -2.5664 1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2171 -1.8261 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 -2.3751 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 1.3384 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1323 -2.7022 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 0.9964 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2524 -0.6330 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0911 -0.6224 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4919 -2.1450 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 20 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 16 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 13 2 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 29 2 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]morpholine
4.2 InChl
InChI=1S/C25H35N3O2/c1-17(2)23-14-21(19(4)13-22(23)16-28-9-11-29-12-10-28)15-24-26-27-25(30-24)20-7-5-18(3)6-8-20/h5-8,13,17,21-23H,9-12,14-16H2,1-4H3/t21-,22-,23-/m0/s1
4.3 InChlKey
DZPWFOXQGMGBGX-VABKMULXSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN=C(O2)C[C@@H]3C[C@H]([C@@H](C=C3C)CN4CCOCC4)C(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
