3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
0.6959 1.6807 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -1.3804 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -0.8842 0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2643 0.1472 -0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0375 -0.5415 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5965 1.5865 0.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7210 -2.1687 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 -0.4713 -0.6505 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -2.0444 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 1.9865 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 0.9565 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5931 -1.0914 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 2.6047 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 -0.0860 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5393 -0.0873 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 0.3883 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -0.5950 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 0.1880 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -0.3662 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 -3.0860 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -2.2118 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -0.4999 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -2.4694 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 -2.6161 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 2.9443 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 2.1345 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 1.2489 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4178 0.9840 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.2406 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 -1.9600 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6669 -1.2760 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 3.6258 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 2.4556 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 2.5527 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 0.2658 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 2.5933 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -1.0674 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -0.4298 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 1.2012 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 0.7634 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1475 0.2409 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -1.2881 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -1.1422 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 38 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
4.2 InChl
InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
4.3 InChlKey
FKMCEEHVCIIPLE-ZSAUSMIDSA-N
4.4 Canonical SMILES
CC(=CC1CCC2(C1C(CCC2O)(C)O)C)C
4.5 lsomeric SMILES
CC(=C[C@H]1CC[C@@]2([C@@H]1[C@@](CC[C@H]2O)(C)O)C)C
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
