3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.2432 -1.8176 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 2.6570 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 -2.8458 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -0.0025 -0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5427 1.3977 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4150 0.0182 0.4002 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3806 2.2966 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1099 0.9401 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 2.3342 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 -1.0095 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 1.1612 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 -1.4246 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 2.1053 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 0.5019 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5551 -2.4253 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 3.7416 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 -2.4932 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 0.5245 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 -1.6334 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -0.8508 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 1.2932 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 -1.4836 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 0.6945 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -0.7004 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 -2.9794 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -0.4450 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 1.8489 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 0.4841 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 1.0525 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 2.8686 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 2.9088 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -1.0234 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 -0.7243 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 2.0949 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 0.5376 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 1.4245 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 2.5623 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 2.9220 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 -0.1242 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 0.4751 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 1.5304 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 -3.0011 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -2.9799 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 3.8430 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 4.3480 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 4.2068 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -3.4939 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -2.6876 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 -1.0786 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9356 -1.3058 3.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 1.3094 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 -1.1537 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 3.0276 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 -3.8990 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 36 1 0 0 0 0
13 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 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 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
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,3-benzoxazol-6-ol
4.2 InChl
InChI=1S/C22H29NO2/c1-14-6-5-7-19-21(14,3)11-10-15(2)22(19,4)12-16-18(24)9-8-17-20(16)25-13-23-17/h6,8-9,13,15,19,24H,5,7,10-12H2,1-4H3/t15-,19+,21+,22+/m0/s1
4.3 InChlKey
LXWIJLMRFWGTQK-SFPRVHAESA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC4=C3OC=N4)O)CCC=C2C)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
