3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
3.5550 -0.2170 -2.2219 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.1532 -0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 -0.4082 0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 -0.0421 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -1.1445 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 1.2024 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 -0.5914 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3694 0.8485 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -0.1902 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 -2.5125 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 2.5269 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 -1.4101 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 1.8238 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3798 -3.3371 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 3.5093 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 -2.7915 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 3.1613 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 -0.2743 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 -0.0251 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0203 -1.1393 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 0.6316 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 -2.9379 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 2.8002 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -1.0037 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 1.5710 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 -4.4141 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 4.5564 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 -3.4534 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 3.9437 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 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 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl carbonochloridate
4.2 InChl
InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
4.3 InChlKey
IRXSLJNXXZKURP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl
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