3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
-3.6627 -0.4304 0.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -0.4416 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 1.3930 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 1.3921 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.4354 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -0.4250 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -0.4308 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 0.4265 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.4069 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8782 0.1896 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 0.1871 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 -0.8536 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -0.8486 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2146 -0.5076 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2214 -0.4931 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 1.0762 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 1.0960 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2804 -1.0563 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -1.1156 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -1.0857 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 -1.0994 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5621 1.0864 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 1.0375 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 1.0620 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 1.0269 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6298 -1.8966 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6461 -1.8938 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9823 -1.2742 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5406 0.5262 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9943 -1.2543 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 0.5432 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-prop-2-enoyloxypentyl prop-2-enoate
4.2 InChl
InChI=1S/C11H16O4/c1-3-10(12)14-8-6-5-7-9-15-11(13)4-2/h3-4H,1-2,5-9H2
4.3 InChlKey
XAMCLRBWHRRBCN-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)OCCCCCOC(=O)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
