3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
4.2715 1.9262 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2391 0.3615 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -2.0478 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.5852 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 1.1050 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -0.3234 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -1.2363 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -0.5114 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5477 0.7744 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -1.3612 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 0.9240 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -2.4113 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 -1.0619 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 0.0304 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5004 -1.5762 -4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 1.5631 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 -3.1338 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 3.3162 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -2.6926 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 2.2432 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 2.8364 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 0.0636 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -1.1284 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9486 3.9254 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5294 0.4733 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -0.9312 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 1.4881 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 -2.3371 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -0.8701 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -2.8059 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -3.2340 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -1.7546 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 -2.1767 -5.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -0.6210 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 -2.1020 -4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 2.3877 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 1.4140 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -3.9858 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -3.4259 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 4.2146 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 3.5870 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 -3.5185 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -2.3826 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5794 1.9676 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 2.6277 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 1.9614 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 2.5272 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9028 0.4132 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 -0.2234 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -1.9308 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -0.8297 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 4.2363 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 3.5596 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 4.8049 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole
4.2 InChl
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
4.3 InChlKey
FIPWRIJSWJWJAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
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
