3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
6.8201 -1.3093 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -0.8674 -1.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 0.3766 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0946 0.9544 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 0.5315 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4336 1.7286 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.5452 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 0.0253 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 0.0410 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 -0.0796 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 2.2687 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 2.6531 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 2.1493 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 -0.3906 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 1.2589 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -1.9148 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 -0.9537 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -2.7735 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5776 -2.2927 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 -0.8608 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -0.2616 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 1.3666 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -0.9949 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 -0.7989 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 0.8362 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 3.0039 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 3.6896 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 3.1831 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 0.4509 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -1.2128 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 1.6291 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 -2.3485 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6529 -0.5955 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2657 -3.8171 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -2.9556 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4036 -1.6254 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 36 1 0 0 0 0
2 20 2 0 0 0 0
3 6 2 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 8 2 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 16 2 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-phenanthren-3-ylbutanoic acid
4.2 InChl
InChI=1S/C18H16O2/c19-18(20)7-3-4-13-8-9-15-11-10-14-5-1-2-6-16(14)17(15)12-13/h1-2,5-6,8-12H,3-4,7H2,(H,19,20)
4.3 InChlKey
NYIVWTWKIQOBKO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(C=C3)CCCC(=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
