3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-0.9490 -1.0384 -0.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4908 -1.1543 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 0.2200 -0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9721 1.3237 0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4332 -0.0908 0.8260 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5332 1.3394 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -2.2316 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -1.8661 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6640 0.2294 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -3.5573 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -3.2912 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 1.8379 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -0.1976 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2200 1.6490 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 1.7404 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2869 2.3149 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 0.3167 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 2.4560 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 0.4477 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 1.9934 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -0.3601 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 -2.2514 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 -2.0949 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 -1.4201 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -1.9177 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -0.3390 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -0.2436 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 -4.3471 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5900 -3.8842 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 -3.3660 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -4.0139 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 1.2691 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 2.8825 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 0.3758 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 -1.2432 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 2.1353 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 1.6234 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 2.0659 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 2.4211 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 0.2863 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3706 -0.3423 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 3.0847 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 3.5123 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 2.1384 1.4786 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 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-spiro[1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromene-6,1'-cyclopentane]
4.2 InChl
InChI=1S/C17H26O/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)18-17(15)11-5-6-12-17/h7,14-16H,1-6,8-12H2/t14?,15?,16-/m1/s1
4.3 InChlKey
FAEPWJYGQVWDIC-UYSNPLJNSA-N
4.4 Canonical SMILES
C1CCC2[C@@H](C1)OC3(CCCC3)C4C2=CCCC4
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
