3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-8.0640 1.9418 0.5025 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 0.2895 1.2103 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1802 -0.1910 0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 0.8108 -1.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 2.2880 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -1.5295 -0.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 -0.0956 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.3045 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 -1.0069 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -0.8029 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 0.7870 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6488 -0.4431 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9711 1.1417 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -0.2596 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5859 0.6367 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1221 -1.5780 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 0.2090 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -2.0057 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -1.1122 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -0.7098 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 -0.1490 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4744 -0.4745 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7708 0.6750 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5675 0.3496 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7159 0.9243 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0325 -0.5746 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4578 1.0918 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 -1.1923 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 -1.9830 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1381 -1.7126 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -1.1120 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4660 1.7406 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 0.9424 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3039 -1.1702 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6794 0.4776 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 1.6027 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 1.6679 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -2.2884 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 0.9208 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -3.0356 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9687 -0.3470 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3601 -0.9213 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8762 1.1120 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2959 0.5353 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 13 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 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
12 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid
4.2 InChl
InChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-17(8-6-16)25-13-19(18(21)22)9-11-23-12-10-19/h1-8H,9-13H2,(H,21,22)
4.3 InChlKey
QSJBEBMAIWSMAT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1(CSC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)O
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
