3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
0.0358 1.1262 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 1.8805 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 3.2318 0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 0.8353 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 -0.0266 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 -0.0743 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 -1.2715 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -1.3009 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 0.2720 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 0.1712 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 2.1306 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 -2.2264 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 -2.2920 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4628 -0.6909 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 -0.8280 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -1.9276 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 -2.0474 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 3.0381 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 1.2257 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1112 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 -3.1869 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -3.2392 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 1.4368 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 -0.4828 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4889 -0.6621 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.6619 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 -2.8106 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7728 3.6309 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1876 2.7019 -3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 3.6377 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 9-hydroxyfluorene-9-carboxylate
4.2 InChl
InChI=1S/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3
4.3 InChlKey
AJKQZRAAQMBNKM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)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
