3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.9181 -1.1913 -0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2629 -2.2135 -0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6769 0.3665 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 -0.5121 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 0.1901 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5676 0.7185 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 0.5994 1.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3139 0.3317 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -0.6575 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8311 0.5124 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -0.4754 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 -0.7356 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 -1.5330 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5809 1.8087 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -1.2006 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8584 -0.3376 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -2.7772 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0327 -2.4367 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 1.8062 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 2.9181 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 -3.2252 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4388 -2.9170 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 2.9133 -1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5346 4.0251 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7127 4.0227 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 0.7686 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 0.1139 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 1.7524 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 0.5912 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 1.1451 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0968 -0.6116 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -1.6745 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 -0.5955 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0541 1.5207 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 0.4331 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1726 -1.2853 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 0.4703 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -0.5922 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2932 -1.1309 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3337 -0.4106 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1260 0.6292 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 -3.4017 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 0.9625 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 2.9338 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3512 -4.1920 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 -2.7466 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 -3.9892 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 2.9122 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8361 4.8894 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 4.8849 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -2.5445 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-(4-methylpiperazin-1-yl)-4-phenyl-3,4-dihydro-2H-chromen-6-yl]methanol
4.2 InChI
InChI=1S/C21H26N2O2/c1-22-9-11-23(12-10-22)21-14-18(17-5-3-2-4-6-17)19-13-16(15-24)7-8-20(19)25-21/h2-8,13,18,21,24H,9-12,14-15H2,1H3
4.3 InChIKey
MKFAYIKDBFKAEH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CC(C3=C(O2)C=CC(=C3)CO)C4=CC=CC=C4
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)
