3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-3.5074 1.3595 -0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 -0.4504 -1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8334 0.0743 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7367 -1.9232 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -3.1535 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -2.6709 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 0.0837 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 0.8758 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 2.2690 -0.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 1.4120 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 0.5270 -2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 0.5828 -0.6113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1030 -0.6069 -3.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -1.3458 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 -0.2979 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -0.8077 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -2.4436 2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 -3.6114 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 -4.2097 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -3.6574 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 2.1626 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -2.1170 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 -0.7921 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 3.1580 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 1.8029 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 3.4341 0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 3.7938 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 2.4387 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 4.1132 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 2.1535 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 1.9483 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 0.1103 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 1.1243 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4766 1.2540 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 -0.1820 -3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -1.2997 -3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4858 -2.0923 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 -1.8791 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -1.0910 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 0.5640 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 -0.0211 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 -1.1036 3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 -2.7751 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0050 -1.6566 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -4.0390 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -4.3804 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -4.9893 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -4.6348 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 -4.4629 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 -3.1938 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -1.9399 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 -2.8166 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -0.9557 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -0.3329 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 3.4489 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 1.0251 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 4.5669 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4820 2.1544 2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 4.5734 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 3.3949 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 4.8938 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 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 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C20H32O8S/c1-18-5-7-19(8-6-18)29(21,22)28-17-15-25-13-11-23-10-12-24-14-16-27-20-4-2-3-9-26-20/h5-8,20H,2-4,9-17H2,1H3
4.3 InChlKey
AWIUPDGEVFBSGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOC2CCCCO2
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
