3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
5.4038 0.6844 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 4.0354 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -0.3687 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -0.0858 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 0.6741 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3750 0.0996 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 0.5082 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -1.7388 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 0.3648 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0724 1.6664 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -0.0195 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.0137 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 0.4325 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 0.0317 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -0.7376 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1742 0.2417 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 3.0183 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 3.1133 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 0.5544 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 1.5746 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 -2.3993 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 -2.3079 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 0.2230 -2.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 -0.8257 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2571 0.4838 -2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 0.3276 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -3.6860 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -3.5946 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -4.2836 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 -0.1650 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 2.2025 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -0.1115 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5832 -1.7389 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 0.2955 3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5854 4.1024 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7087 0.7454 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 2.4633 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -1.9449 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2527 -1.7955 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 0.1802 -3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7570 -1.7970 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 0.6317 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1220 0.2557 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -4.2220 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1557 -4.0582 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -5.2846 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 1.2083 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
8 21 2 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
10 17 1 0 0 0 0
10 20 2 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 28 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4E)-4-[(4-hydroxynaphthalen-1-yl)-phenylmethylidene]naphthalen-1-one
4.2 InChI
InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+
4.3 InChIKey
VDDWRTZCUJCDJM-SOYKGTTHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=C2C=CC(=O)C3=CC=CC=C23)C4=CC=C(C5=CC=CC=C54)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)/C(=C\2/C=CC(=O)C3=CC=CC=C23)/C4=CC=C(C5=CC=CC=C54)O
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)
