3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
2.0155 2.8698 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 0.2336 1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 -2.6299 -2.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -5.5783 0.9009 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2568 0.9041 1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 0.9274 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 0.0909 0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 1.9079 0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -0.3658 -0.8429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8115 -0.4961 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9379 -0.4261 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5945 -1.6458 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 0.9765 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -1.5326 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -0.5147 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 0.4023 -0.5046 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9194 -0.6446 -1.6051 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6474 1.5041 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0527 -1.5293 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 -1.2515 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 -0.7558 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -1.1760 1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7479 0.4326 -2.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8983 0.4476 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 2.0270 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 -2.2985 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 0.6991 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3330 0.2048 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -2.3205 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -3.2121 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -3.2461 -1.8538 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9349 -4.3645 0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9365 1.3214 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 -4.5681 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 2.8480 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -3.1572 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1582 1.5209 2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0659 2.6494 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0183 2.4078 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 4.2058 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 3.3255 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 5.1235 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 4.6835 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 0.4065 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 0.5242 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 -1.5617 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 -2.6221 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 1.7632 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 0.8835 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -2.5005 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -1.2768 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.1456 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7064 -1.6072 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 2.1797 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 2.1273 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3733 -2.5031 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -1.5942 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -1.4127 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 -1.9092 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0307 -0.9097 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 -1.6610 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 -1.1904 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 1.4417 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5757 0.3779 -3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 0.2986 -3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8596 1.3455 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2594 0.6200 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9856 0.0438 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3722 -0.7390 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -2.6314 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 -1.3282 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3395 -3.4241 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -4.1836 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 -5.2208 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -5.1013 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -3.8447 3.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 -2.1626 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -3.4571 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6844 2.2114 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 1.9233 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0641 0.5752 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0908 3.0717 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6052 3.3889 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6469 2.5195 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2715 1.3563 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 4.5841 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9204 -1.8116 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2382 -6.2850 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6557 1.6061 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0936 2.9826 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 6.1816 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5999 5.3981 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 27 2 0 0 0 0
3 31 1 0 0 0 0
3 87 1 0 0 0 0
4 32 1 0 0 0 0
4 88 1 0 0 0 0
5 33 1 0 0 0 0
5 89 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 18 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 26 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 28 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
28 33 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
31 34 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
32 73 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 41 1 0 0 0 0
39 85 1 0 0 0 0
40 42 2 0 0 0 0
40 86 1 0 0 0 0
41 43 2 0 0 0 0
41 90 1 0 0 0 0
42 43 1 0 0 0 0
42 91 1 0 0 0 0
43 92 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,7S,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-13-[(2R)-6-hydroxy-6-methylheptan-2-yl]-14-methyl-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
4.2 InChI
InChI=1S/C35H49N3O5/c1-21(10-9-16-34(3,4)43)27-13-14-28-26-20-30(25-18-24(39)19-31(40)22(25)2)38-33(42)36(23-11-7-6-8-12-23)32(41)37(38)29(26)15-17-35(27,28)5/h6-8,11-12,20-21,24,27-31,39-40,43H,9-10,13-19H2,1-5H3/t21-,24-,27-,28+,29-,30+,31+,35-/m1/s1
4.3 InChIKey
AYDPRRXRNSGAGP-ZBKKTSFSSA-N
4.4 Canonical SMILES
CC1=C(CC(CC1O)O)C2C=C3C4CCC(C4(CCC3N5N2C(=O)N(C5=O)C6=CC=CC=C6)C)C(C)CCCC(C)(C)O
4.5 Isomeric SMILES
CC1=C(C[C@H](C[C@@H]1O)O)[C@@H]2C=C3[C@@H]4CC[C@@H]([C@]4(CC[C@H]3N5N2C(=O)N(C5=O)C6=CC=CC=C6)C)[C@H](C)CCCC(C)(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)
