3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-3.7088 1.9013 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 2.7243 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0969 2.1608 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.0945 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 -3.0108 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 -1.7051 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -0.4724 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 0.7265 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -1.7550 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 0.6575 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -3.8382 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 -3.8472 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5192 -0.4034 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 -0.5760 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 1.9592 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 0.8300 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 2.0090 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 1.8494 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 0.8846 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 -2.8962 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 -2.6999 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 -4.1535 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -4.7439 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -3.2619 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -4.1628 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -3.2775 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4818 -4.7531 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1546 -1.2793 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -0.6350 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 2.9061 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 2.9899 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 2.7041 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0774 2.1870 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 32 1 0 0 0 0
2 18 2 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 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-propan-2-ylnaphthalene-1,6-dicarboxylic acid
4.2 InChl
InChI=1S/C15H14O4/c1-8(2)10-5-6-12(15(18)19)11-4-3-9(14(16)17)7-13(10)11/h3-8H,1-2H3,(H,16,17)(H,18,19)
4.3 InChlKey
INZHDHKOEHMTBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C2C=C(C=CC2=C(C=C1)C(=O)O)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
