3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.8123 1.1512 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 -0.9924 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 0.6067 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8715 -0.5635 -0.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4216 -0.3029 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 0.2621 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4049 1.9325 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 1.0803 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4257 -1.8840 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 2.2084 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 0.7921 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -1.2011 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -0.4023 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 -1.3623 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 -2.1338 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 1.2394 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 -1.6206 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 0.2565 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 0.9188 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 0.0149 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -0.6886 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 0.3794 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 1.9075 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 2.7863 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 1.3256 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5925 1.0427 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -2.7239 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 -1.9064 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 2.3682 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 3.1424 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3927 -0.0607 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 0.9433 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.6794 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8110 -1.3570 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1344 -0.3350 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 0.4012 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 -2.3655 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 -1.3997 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -1.1302 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3645 -3.1622 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 2.2715 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 1.0867 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -2.7000 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 -1.4241 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 0.3041 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 1.9147 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 1.0389 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 0.9471 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 -0.7205 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3579 -0.3627 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 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 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 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 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7aS,11aS,11bR)-3,3,8,8,11a-pentamethyl-1,5,7,7a,9,10,11,11b-octahydrobenzo[g][2,4]benzodioxepine
4.2 InChl
InChI=1S/C18H30O2/c1-16(2)9-6-10-18(5)14-12-20-17(3,4)19-11-13(14)7-8-15(16)18/h7,14-15H,6,8-12H2,1-5H3/t14-,15-,18+/m0/s1
4.3 InChlKey
GTTSZASHZJQOCB-RLFYNMQTSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC=C3C2COC(OC3)(C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2COC(OC3)(C)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
