3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.6161 -1.1112 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 0.2707 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 1.1667 -0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6910 -0.6426 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3979 -1.3875 0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3963 0.8323 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 0.3103 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 0.6789 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 2.6808 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -1.2121 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 -2.9052 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 -0.5798 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9673 -0.2360 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -2.7184 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 3.5202 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -3.4457 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1833 1.7759 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -0.2386 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 3.2418 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 0.8987 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -0.7839 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -1.0885 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 1.3361 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -0.0349 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 0.6750 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 1.7010 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 2.9188 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6869 2.9885 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 -1.0107 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 -0.7191 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 -3.1569 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -3.4099 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0162 -0.4667 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 -1.6337 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 -1.2578 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 0.1057 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -3.0943 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -2.9303 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 3.2909 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 4.5858 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -4.5181 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -3.3361 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0229 1.4851 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -0.9553 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 0.7505 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 3.6973 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 3.7094 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 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 21 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,10bR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromene-6,1'-cyclohexane]
4.2 InChl
InChI=1S/C18H28O/c1-6-12-18(13-7-1)16-10-4-2-8-14(16)15-9-3-5-11-17(15)19-18/h8,15-17H,1-7,9-13H2/t15-,16-,17-/m1/s1
4.3 InChlKey
IMFLUMXQDKOHDN-BRWVUGGUSA-N
4.4 Canonical SMILES
C1CCC2(CC1)[C@@H]3CCCC=C3[C@H]4CCCC[C@H]4O2
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
