3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-3.2661 -0.6242 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 0.2164 0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3531 -0.5330 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -1.0346 -0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7793 1.4941 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1209 -0.8913 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1325 0.4680 1.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1091 -1.6354 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 0.1245 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9333 1.1983 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 2.3359 -1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -1.7472 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 0.3541 2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 -1.2894 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -0.4936 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 1.8188 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 2.6566 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -2.4181 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -1.7928 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 2.1472 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 0.2260 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 -2.7095 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -1.4854 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -0.2679 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 0.5769 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 2.1197 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5220 0.8761 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 1.8281 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 3.2755 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 -2.4683 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 -2.3000 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -1.4210 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 -0.2191 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 1.2239 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4963 0.7292 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 2.0963 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 3.5949 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -3.1165 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 -2.9755 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 -2.0493 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 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 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,8R,12S)-10,13,13-trimethyltetracyclo[9.2.1.04,12.08,12]tetradeca-6,10-dien-9-one
4.2 InChl
InChI=1S/C17H22O/c1-10-14-9-12-8-7-11-5-4-6-13(15(10)18)17(11,14)16(12,2)3/h4,6,11-13H,5,7-9H2,1-3H3/t11-,12-,13+,17-/m1/s1
4.3 InChlKey
AKTRBMPSJRIWDY-KOFHJDLBSA-N
4.4 Canonical SMILES
CC1=C2C[C@H]3CC[C@@H]4[C@@]2(C3(C)C)[C@H](C1=O)C=CC4
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
