3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-3.4386 0.9535 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 1.1340 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 0.3290 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 -0.9769 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 2.0189 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 0.5954 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0278 -2.0150 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 -1.5364 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 0.7659 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 0.1873 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 0.3033 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -0.2751 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 -0.1509 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -0.7267 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6445 -0.6062 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 0.3842 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 1.9356 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0194 1.0354 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 2.6275 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 2.7394 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 1.4196 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 -0.0299 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 -2.4814 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -1.6391 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -2.7989 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3453 -2.2126 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3161 -0.7437 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -2.0902 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 1.3632 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -0.4248 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 0.9037 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 -0.8784 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 0.4420 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2726 -1.3213 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -1.5988 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6072 0.0042 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3593 -0.1477 -0.1956 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 16 1 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 3 0 0 0
3 4 2 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 3 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 3 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 3 0 0 0
13 33 1 0 0 0 0
14 15 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
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,12-dimethyltrideca-2,4,6,8,11-pentaene
4.2 InChl
InChI=1S/C15H22/c1-5-6-7-8-9-10-11-15(4)13-12-14(2)3/h5-12H,13H2,1-4H3
4.3 InChlKey
NIKCLYVDTPEUPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CC=CC=CC=C(C)CC=C(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
