3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
3.0460 -1.6250 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 2.1450 -1.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 0.5620 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 -0.5156 -0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7706 -0.6576 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7186 0.1224 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 -1.8796 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 0.3157 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 0.2873 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -1.2608 -1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 -1.2150 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5379 -0.8677 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -1.8604 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 1.8388 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -0.8718 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -0.1340 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3279 2.8873 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 -0.2422 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 0.6253 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5517 0.4575 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 1.8884 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 0.1507 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 1.1011 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.5095 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 -2.6652 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 -2.1894 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 1.1972 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1609 0.5284 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 0.6838 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 0.7329 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -1.2956 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 -0.6599 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -2.2936 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 -1.6118 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -1.6107 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 -2.7054 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 -1.9087 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 -0.4324 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4074 0.9095 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 -0.5752 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 2.6635 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 2.9520 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 3.8640 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 -1.1446 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8893 -0.4636 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8570 0.4125 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0655 1.2969 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 2.0122 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 2.7550 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 1.9124 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 14 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 22 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-2-methyl-2-[(1R)-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-oxazolidin-3-yl]ethanone
4.2 InChl
InChI=1S/C18H29NO2/c1-14(2)6-5-7-16-8-10-17(11-9-16)18(4)19(15(3)20)12-13-21-18/h6,8,17H,5,7,9-13H2,1-4H3/t17-,18-/m0/s1
4.3 InChlKey
JPZZOYNSEBWLKQ-ROUUACIJSA-N
4.4 Canonical SMILES
CC(=CCCC1=CC[C@@H](CC1)[C@]2(N(CCO2)C(=O)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
