3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
3.9980 -3.2822 -0.1382 I 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 3.2485 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 2.4621 0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4823 -0.2247 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 -0.3016 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -0.1952 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 -1.4884 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5979 -0.3254 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 0.4275 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -0.9116 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -0.1679 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 -0.2268 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 0.9685 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 -1.4450 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 0.9454 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 -1.4681 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 2.2577 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -0.2728 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 0.3824 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 -0.1621 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 -2.3206 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -1.7763 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 -0.9051 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 0.7014 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 1.4865 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0987 0.3856 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -0.8045 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -1.9826 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -1.1808 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 0.4470 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 -2.3755 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6190 1.8578 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7939 -0.2686 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 4.1125 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 34 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-azaspiro[2.5]octan-6-yl)-4-iodobenzoic acid
4.2 InChl
InChI=1S/C14H16INO2/c15-10-1-2-11(13(17)18)12(9-10)16-7-5-14(3-4-14)6-8-16/h1-2,9H,3-8H2,(H,17,18)
4.3 InChlKey
JSWVROOEEJDBDC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC12CCN(CC2)C3=C(C=CC(=C3)I)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
