3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
0.9765 1.7580 -1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -1.1523 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1825 0.9678 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1774 -0.3009 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -1.3197 -0.4597 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 0.1246 -0.3474 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6578 0.7266 -0.6728 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9301 1.9339 0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8657 1.2831 -0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1706 -0.9700 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9601 3.0746 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4620 2.5412 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 -0.0451 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 2.1537 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 0.6977 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -0.5396 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 1.1635 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 0.7321 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 -1.5317 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 -0.4605 -1.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0208 -0.0961 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 1.1696 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 -1.3860 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 -0.2903 -0.1872 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4491 0.6217 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3199 0.0952 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0804 -1.1528 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4967 -2.4837 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 -0.9995 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7817 -2.2663 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5232 -2.0676 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -1.9811 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.5881 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -0.5698 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 -1.7985 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 3.8921 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 3.4896 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 3.3622 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 2.3159 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 2.7689 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 2.5964 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -1.3609 1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -0.9689 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 0.1600 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 1.9070 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.3024 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8435 1.6113 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -2.1885 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -2.1973 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -0.0680 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -2.0975 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 2.4565 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 1.9790 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 0.3374 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 1.0766 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1851 -3.4716 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1931 -0.8581 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4749 -3.1008 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4210 -2.6329 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 -2.7826 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7914 -1.4781 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -1.3730 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 -2.6295 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 -2.6283 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 -0.8633 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 25 2 0 0 0 0
4 27 1 0 0 0 0
4 65 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 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 18 2 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 28 2 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,5S,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
4.2 InChI
InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1
4.3 InChIKey
ACNHBCIZLNNLRS-UBGQALKQSA-N
4.4 Canonical SMILES
CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O
4.5 Isomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)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)
