3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.8952 -1.3886 -0.4063 S 0 0 2 0 0 0 0 0 0 0 0 0
-0.5559 -2.7369 0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -1.1739 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 -2.4364 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -0.2030 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 1.2269 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 -0.5426 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 -0.8029 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.1564 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -1.0560 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 1.6344 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 -0.3229 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 3.4935 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 -1.3658 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 2.9715 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 -0.6331 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 3.9011 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3483 -1.1545 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 -1.5673 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.4094 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 0.2482 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -0.9474 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 1.8538 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -1.2255 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 0.9467 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 0.0675 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 4.2175 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 -1.7722 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 3.2900 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.4717 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 4.9423 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 -1.3968 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5058 -1.6725 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
3 19 1 0 0 0 0
3 33 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(S)-benzhydrylsulfinyl]acetic acid
4.2 InChl
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)/t19-/m0/s1
4.3 InChlKey
QARQPIWTMBRJFX-IBGZPJMESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@@](=O)CC(=O)O
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
