3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
3.2363 0.2769 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6254 4.2004 -1.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7602 -0.0976 0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8324 -1.1486 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 -4.1347 -0.1720 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2771 -2.1097 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3800 -3.1729 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9720 1.1257 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -3.3667 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 -2.5285 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1197 -0.8634 -1.4209 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9617 -1.7834 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 1.9069 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 -0.7515 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 0.4354 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 -5.0958 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 2.0871 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 1.2703 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 1.4197 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -0.5696 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 0.8975 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 0.4038 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 3.0659 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 1.4558 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 3.2427 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.4400 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 -0.1536 3.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 1.5478 2.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 -0.6712 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 -1.6968 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -4.7259 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0828 -2.6108 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6908 -1.5375 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -3.7648 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 -2.6806 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 1.7951 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3773 0.8314 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -2.7473 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 -4.1046 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 -3.1649 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 -1.7943 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7195 -1.4151 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -1.1945 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3590 -2.5458 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 2.8844 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 1.3965 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5874 -1.1227 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 -0.0300 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 -1.5797 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 0.9628 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 0.1950 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 -5.7353 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 -5.7490 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 -4.5689 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 1.7459 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 2.3300 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 0.0323 -3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 -0.0335 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 -1.4985 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 1.6969 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2046 0.0817 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 -0.4080 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 3.6929 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 0.8297 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 2.5727 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4467 -0.9885 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -0.5220 4.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5936 0.6125 3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6478 1.2339 3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 1.8601 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 2.4202 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 4.6566 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
2 72 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 62 1 0 0 0 0
23 25 2 0 0 0 0
23 63 1 0 0 0 0
24 26 2 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
4.2 InChI
InChI=1S/C26H44O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h14-15,19-22,27H,6-13,16-18H2,1-5H3
4.3 InChIKey
DFUSDJMZWQVQSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC1(CCC2=C(O1)C=CC(=C2)O)C
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)
