3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-2.2317 3.3728 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -2.4744 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5932 -2.0222 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 -1.4376 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -1.4038 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 -1.8193 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 0.1165 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -1.8362 1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 -0.1209 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 0.5624 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 1.0695 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7840 0.8984 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 1.3475 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2680 0.6725 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4006 2.2295 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 0.8454 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 -3.4216 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 -2.6857 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -1.7991 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 -1.3560 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -1.7784 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 -1.8926 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -1.9614 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 0.4304 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 0.6374 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -2.7106 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -1.7152 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -0.9567 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -0.1739 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3191 2.1385 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 0.4851 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 1.6833 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 1.2285 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 0.4351 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2903 0.9969 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 2.0076 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4574 1.1248 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 0.5285 2.0469 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 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 6 2 3 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 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 11 2 3 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 34 1 0 0 0 0
14 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
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
4.2 InChl
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3
4.3 InChlKey
NOPLRNXKHZRXHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(=C)C=C)CCC=C(C)C=O
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
