3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.7606 0.1817 -0.7858 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6451 0.2187 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 -1.2473 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 1.1089 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -1.8995 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 1.6274 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7890 -0.7827 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -1.2081 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -1.9131 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 -0.3063 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 0.7926 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 1.3480 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5519 1.7946 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -2.7165 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 3.0016 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.5014 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -0.0658 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6936 -1.2192 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 -1.9141 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 1.4078 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -2.4464 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 1.6448 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3898 2.3525 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 1.9811 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -0.6518 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -1.8183 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -0.6520 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 -1.9873 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3715 -0.6222 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7152 -0.9482 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 0.1684 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 0.3322 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 1.3273 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 0.9725 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -3.4226 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -3.3002 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -2.0643 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 3.3088 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 3.7103 -0.5900 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 4 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 12 2 0 0 0 0
4 20 1 0 0 0 0
5 9 2 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1Z,4S,5E)-1-methyl-7-methylidene-4-propan-2-ylcyclodeca-1,5-diene
4.2 InChl
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h8-10,12,15H,3,5-7,11H2,1-2,4H3/b10-8+,14-9-/t15-/m0/s1
4.3 InChlKey
JMOYCSMEBMEYRX-DIGAFZHDSA-N
4.4 Canonical SMILES
C/C/1=C/C[C@H](/C=C/C(=C)CCC1)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
