3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
3.4463 -1.4809 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3402 -2.3547 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5742 -0.0648 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7280 0.7389 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3910 -3.7637 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 -1.7656 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8878 2.0954 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 3.0677 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -1.4276 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 2.4295 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.8857 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 0.1124 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.4296 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 0.6662 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 0.0863 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 1.1941 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7811 0.6142 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0743 1.1680 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 -1.9924 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -1.4027 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -2.4403 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 0.4712 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7144 -0.1394 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 0.8734 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6555 0.1599 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -3.7483 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -4.4083 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 -4.2278 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -1.6214 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 4.0634 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 3.1748 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 2.7289 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4336 -1.5665 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8292 1.7310 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 3.4088 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 0.6938 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -0.3421 -2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 1.6254 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5395 0.5940 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 1.5790 0.5659 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 19 1 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 2 3 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 3 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 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
[(5R)-5,9-dimethyldeca-3,9-dien-1-ynyl]benzene
4.2 InChl
InChI=1S/C18H22/c1-16(2)10-9-12-17(3)11-7-8-15-18-13-5-4-6-14-18/h4-7,11,13-14,17H,1,9-10,12H2,2-3H3/t17-/m0/s1
4.3 InChlKey
JZPYUFAUNSGMGF-KRWDZBQOSA-N
4.4 Canonical SMILES
C[C@H](CCCC(=C)C)C=CC#CC1=CC=CC=C1
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
