3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.9681 3.7767 -0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -1.7666 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 3.3671 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5656 -2.5126 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2544 -2.6836 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 -1.7949 0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 0.3132 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 1.7144 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 -0.1080 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 0.2843 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 1.0247 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 -0.4136 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 -0.4513 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 2.2135 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 2.4260 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 1.6887 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 -1.1017 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 -1.3660 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 0.9571 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6433 -1.4626 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4291 -0.3133 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 -1.9013 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8774 -3.1238 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 4.4047 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -3.1712 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 -1.1971 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 0.2302 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 2.1581 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -1.7670 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 -0.2889 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 1.8442 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 -0.4123 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -2.0158 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 -0.9070 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8791 -2.4062 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 -2.4555 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -3.0637 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3027 -3.7594 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 -3.6308 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 -2.4768 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 5.4836 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 4.2307 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 4.1042 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5201 -2.5020 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 -3.2767 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 -4.1551 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2-(dimethylamino)ethyl]-4,5-dihydroxy-1,6-dimethoxyfluoren-9-one
4.2 InChI
InChI=1S/C19H21NO5/c1-20(2)8-7-10-9-13(25-4)15-16(17(10)21)14-11(18(15)22)5-6-12(24-3)19(14)23/h5-6,9,21,23H,7-8H2,1-4H3
4.3 InChIKey
NDCDKMMCPZJBEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CC(=C2C(=C1O)C3=C(C2=O)C=CC(=C3O)OC)OC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
