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
-1.5597 0.0420 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1430 0.2061 -1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 -0.1848 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2963 1.3761 0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3453 1.5765 -0.9877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5417 0.1367 -0.1188 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9624 1.3159 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 0.4860 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -0.3264 0.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9072 0.1371 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 0.1040 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 0.3718 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 0.5257 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 2.9762 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3210 0.6037 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4867 -1.6236 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 -0.6785 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5827 0.3502 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 -1.9499 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9287 -1.1337 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 0.2069 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 -0.6172 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 -1.1136 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1907 -0.8536 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6957 -1.9336 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 2.2394 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 1.5202 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -0.7820 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 2.3350 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2746 0.9093 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -0.4295 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 0.8038 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -1.4140 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -0.3553 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 1.1838 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 1.4469 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -0.0630 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 0.2682 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 3.1251 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 3.7494 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 3.1389 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5177 0.3718 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0878 1.6738 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 -2.2073 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6466 -1.9673 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 -1.3825 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 -1.3022 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4323 0.7198 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4220 0.9135 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9496 -3.0189 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5101 -1.7427 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7707 -1.3047 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2459 -1.4644 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 0.8293 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3434 0.9168 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8857 -0.8401 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2670 -1.7899 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9318 -0.1544 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1966 -0.4533 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6017 -2.9233 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8620 -2.0758 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5803 -1.4382 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 28 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 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 12 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 34 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 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,4S)-2-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
4.2 InChl
InChI=1S/C22H37NO2/c1-17(2)8-7-9-19-10-11-21(18(3)14-19)22-24-16-20(25-22)15-23-12-5-4-6-13-23/h8,10,18,20-22H,4-7,9,11-16H2,1-3H3/t18-,20-,21-,22+/m0/s1
4.3 InChlKey
XIHJFMFAIYGPCL-JKLQHZFJSA-N
4.4 Canonical SMILES
C[C@H]1CC(=CC[C@@H]1[C@@H]2OC[C@@H](O2)CN3CCCCC3)CCC=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
