3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
5.7263 -1.0195 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 2.4109 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -2.8459 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 2.2695 -1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 0.5250 2.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5211 1.1937 2.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 -2.6552 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -1.2410 -0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -1.9115 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -1.0987 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9758 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7197 -1.1341 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -0.3396 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 2.4652 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9740 1.3946 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 1.7620 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 2.6485 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -2.1073 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 2.1040 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 1.2115 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 0.8176 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.9216 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 -0.5793 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 1.7241 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 -3.0336 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 -1.7100 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 3.4093 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 -3.7998 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 -3.0455 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 -1.7853 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 3.4245 -1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 -1.9394 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 -2.9392 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -2.0869 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.5496 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 -1.4526 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -2.9739 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -0.1331 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 -1.6642 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 -0.2843 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 0.6877 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 -2.6741 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -1.1185 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 1.4296 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 0.8889 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0261 4.0111 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 2.4778 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -0.6576 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -3.6587 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 -2.8623 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 3.3692 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6229 2.9944 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3894 4.4588 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -4.7705 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 -4.0040 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 -2.4628 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -2.1724 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 -0.8270 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 0.4967 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 3.6679 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 4.2782 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 3.2281 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 59 1 0 0 0 0
6 24 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
21 23 1 0 0 0 0
21 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 26 2 0 0 0 0
23 48 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
4.2 InChI
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
4.3 InChIKey
RTGDFNSFWBGLEC-SYZQJQIISA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O
4.5 Isomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)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)
