3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.1151 -1.0278 0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9031 0.1288 0.4724 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0084 1.3030 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 -1.2190 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 0.6442 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 -0.7490 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3690 0.1919 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 2.5000 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 1.7862 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -1.8633 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 -2.2367 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 1.2656 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 -1.5349 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 0.4847 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6660 -0.9191 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1189 1.1448 -0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9099 -1.7712 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 0.1268 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 1.7449 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 0.2140 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 -0.6227 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 1.1340 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.1163 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 2.2239 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 2.8898 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 3.3224 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 2.5464 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 0.9782 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 2.2413 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -2.1855 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -2.7526 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -1.1873 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -2.4756 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 -1.8547 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8593 -3.1764 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 2.3455 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -2.6166 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 1.9511 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -2.5295 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -2.2848 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 -0.1702 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 0.5507 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 0.9847 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7855 2.5130 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4901 2.2163 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R)-4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene
4.2 InChl
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3/t11?,12-/m0/s1
4.3 InChlKey
ONKNPOPIGWHAQC-KIYNQFGBSA-N
4.4 Canonical SMILES
C[C@H]1C(C2=C(C1(C)C)C=C3C(COCC3=C2)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
