3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 52 0 0 0 0 0 0 0999 V2000
2.7591 1.5093 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 0.0149 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 2.3435 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6809 -0.7509 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 2.4602 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -2.6742 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 2.3459 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 1.7152 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 -2.2940 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -2.1408 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 -0.6260 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4835 -1.2575 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 2.1876 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 0.2026 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8702 -0.6367 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 2.9973 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 -3.1324 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -2.1168 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 0.1105 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9250 -0.2577 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 1.7107 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 1.8863 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 1.9749 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 3.3666 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 -0.0831 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 -1.5461 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -2.3225 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -3.7682 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 1.9509 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 3.4208 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 2.0171 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 2.1737 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -2.5197 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 -2.5420 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 -0.7082 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 1.8582 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -0.2188 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 3.8656 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 2.2353 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 3.3288 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -3.1380 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -2.7740 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -4.1646 1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 -2.3810 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 -2.5064 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -2.6678 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3493 0.2645 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -0.4717 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 1.0714 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 0.0599 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -1.3405 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3713 0.1824 -2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 13 2 3 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 3 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 3 0 0 0
14 20 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
4.2 InChl
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3
4.3 InChlKey
SHVZFTWRFOQOFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCCC(=CCC(=C(C)C)CCC(=CCC1)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
