3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-4.7923 -3.5709 0.1566 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 2.7500 -0.8059 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1704 -0.4365 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 0.4791 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -0.2092 0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3889 -1.6504 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6734 0.3184 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 -1.5527 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 0.6020 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 0.8510 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 0.9844 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 1.7091 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -0.3834 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 1.8346 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -0.2580 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 0.3580 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -0.9703 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 1.0936 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -1.5800 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 0.4840 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 -0.8528 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 -0.0764 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 -2.1412 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -2.2382 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 1.3813 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3564 0.1394 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -2.4585 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 -1.3527 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0862 0.5226 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 2.0358 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 2.4801 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0411 -1.2616 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 2.7281 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 -1.0314 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -1.5307 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 1.0370 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -1.3084 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[4-[(2-chloro-5-iodophenyl)methyl]phenoxy]oxolane
4.2 InChl
InChI=1S/C17H16ClIO2/c18-17-6-3-14(19)10-13(17)9-12-1-4-15(5-2-12)21-16-7-8-20-11-16/h1-6,10,16H,7-9,11H2/t16-/m0/s1
4.3 InChlKey
YLUHNGIWRCCQMQ-INIZCTEOSA-N
4.4 Canonical SMILES
C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
4.5 lsomeric SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)I)Cl
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
