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
2.9006 -0.3912 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 -1.7460 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 1.3370 -0.9085 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5034 0.2362 0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3367 1.7813 0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0623 0.1463 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6545 -0.3697 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5396 0.9527 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -0.3189 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 2.4908 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 0.5593 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 2.3107 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 -1.8047 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 1.6989 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.2956 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2308 -1.8542 1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 -2.4168 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -1.1528 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 -1.1634 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 0.0204 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 2.3353 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 -0.7885 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 0.2327 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.7728 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 1.7726 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 -0.3946 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 -1.1791 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 2.5678 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2064 3.5078 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 3.1931 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 2.6822 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 1.8427 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 -2.4193 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 2.0724 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 -1.2965 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9430 0.1219 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -1.0839 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -2.8255 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -1.7470 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 -1.8077 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -3.4186 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 -2.5297 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 -0.1455 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 -1.5972 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 -1.7741 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 6 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 7 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 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
(1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]dec-3-enyl)methyl acetate
4.2 InChl
InChI=1S/C17H26O2/c1-10(2)13-7-8-17(4)14-6-5-12(9-19-11(3)18)16(17)15(13)14/h5,10,13-16H,6-9H2,1-4H3
4.3 InChlKey
OBDVJFXOTPVHBB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1CCC2(C3C1C2C(=CC3)COC(=O)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
