3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.6654 -1.2057 0.7097 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -0.9643 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 -0.7326 -0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1468 -0.7520 1.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -2.5662 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -1.7210 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8320 -1.6115 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 -1.4347 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -1.2157 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -0.9001 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -0.1155 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 0.0850 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 -0.5424 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9764 1.1829 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 -0.2627 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 1.3491 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 0.3291 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 2.0545 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 1.6276 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1718 0.6536 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 2.2655 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1233 1.9175 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1263 2.5595 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 -2.7960 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -2.6598 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -2.1655 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 -0.4274 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -0.1421 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -1.7659 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -0.7460 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3540 -1.9254 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 -1.5465 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 1.5405 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1935 -1.2437 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 1.6324 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 -0.0149 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 3.0637 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0082 0.3830 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 3.2500 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9220 2.6311 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5061 2.3417 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 3.5987 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9509 2.4691 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 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 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C18H20O4S/c1-14-7-9-18(10-8-14)23(19,20)22-17-11-16(12-17)21-13-15-5-3-2-4-6-15/h2-10,16-17H,11-13H2,1H3
4.3 InChlKey
OZZFTTRVVCIFDV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CC(C2)OCC3=CC=CC=C3
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
