3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-6.9799 -0.7099 -0.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 1.3061 -0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 0.5822 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -1.3988 -1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 -3.3232 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 0.3296 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4192 -0.5518 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 0.6339 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 0.4863 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 0.3867 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 1.1061 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 1.0843 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2372 0.3996 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 0.6120 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 1.3311 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8859 -1.8078 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -0.1203 2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 1.3833 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -0.8498 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 1.4240 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -1.0749 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4560 1.1989 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -0.0504 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -2.3771 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 1.3207 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3110 -0.0851 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6048 -0.1295 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0059 -1.5590 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -0.5168 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2714 0.9608 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 0.4403 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5505 1.6988 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8774 -1.9597 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3539 -2.7590 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9728 -1.3485 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 -0.2621 3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 0.5912 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 -1.0920 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 1.7458 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 0.4731 -2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 2.1572 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 -1.6450 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 2.4037 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1145 1.9965 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -0.2101 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 -2.4938 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
4.2 InChl
InChI=1S/C19H22O4S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-13H,5,8-9H2,1-3H3
4.3 InChlKey
DRHXNWOFLLDTSB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)C=O)C)OCCCS(=O)(=O)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
