3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
1.7100 -1.4046 -1.8128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -1.4840 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 -0.9386 0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 -0.5430 0.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5413 0.5296 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1256 -0.2075 -0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9735 0.2644 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 -1.9577 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 1.9770 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 -1.2493 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 1.2530 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 -2.1082 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -1.2145 -0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7644 2.2663 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 -0.5633 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0301 0.7815 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 1.0058 1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -0.7271 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5231 1.6286 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 0.6514 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 0.7549 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3468 -0.6186 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 1.9040 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 0.4346 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -0.2697 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.7131 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 -2.2408 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 2.1676 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 2.6921 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2926 -1.4739 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 -1.5507 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -1.8466 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -3.1624 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 -2.2096 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 3.2858 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 2.2343 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7303 0.3871 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -0.7867 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 -1.3473 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 0.2642 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0484 0.6245 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 1.8539 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 0.7789 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 2.0925 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 0.7244 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 -0.7781 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 2.6783 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9903 -0.5352 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 1.6945 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 2.1015 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 2.8179 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aS,11R,11aR,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
4.2 InChl
InChI=1S/C20H28O3/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)15(12)16(21)17(13)23-18(11)22/h10,14-17,21H,5-9H2,1-4H3/t14-,15+,16-,17+,20-/m1/s1
4.3 InChlKey
APBWFLZKYHYLIC-QOSLBHJFSA-N
4.4 Canonical SMILES
CC1=C2C=C3CCC4C(CCCC4(C3C(C2OC1=O)O)C)(C)C
4.5 lsomeric SMILES
CC1=C2C=C3CC[C@H]4[C@]([C@@H]3[C@H]([C@H]2OC1=O)O)(CCCC4(C)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
