3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
-2.0870 -3.4113 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 0.4652 0.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 3.0235 -2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8572 5.7614 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -1.2052 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -0.0318 0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -1.7019 0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5585 -0.2013 -0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0892 -0.0918 0.7887 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0873 -0.2832 -0.4585 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0055 0.9868 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 -1.4657 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 0.7519 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -0.0098 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 -1.2350 0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9679 -0.0735 -1.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3964 -1.4756 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 1.0344 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 1.0333 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4195 0.3065 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 1.1221 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9729 -1.3419 -2.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 -0.7267 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4163 -2.2585 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 2.3533 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -0.3305 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 2.3747 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5308 -0.3221 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 3.3564 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 3.4439 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0636 4.6061 0.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2060 4.7598 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3078 -1.3489 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 -2.4155 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 3.3200 2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -1.6242 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7300 -0.8873 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 -1.7566 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 -3.7710 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2630 -2.4533 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1964 -4.4676 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3289 -3.8088 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 -1.0212 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -1.2701 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 0.8963 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 1.9986 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -2.3647 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -1.5452 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.7163 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.3953 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2443 -2.1068 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6052 0.7540 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -2.4424 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -0.7226 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6547 1.9564 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 1.2059 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 0.8888 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3995 1.8906 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0019 0.4149 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 1.2924 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 1.1341 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -2.2561 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 -1.4117 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8049 -1.3270 -3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -1.6838 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5223 -0.9122 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 2.5909 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 1.3993 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1110 -0.1179 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4782 0.6287 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 3.5848 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 4.5854 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 5.5179 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 5.1474 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3760 -2.2873 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 3.8999 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5631 2.3140 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 3.7591 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5980 -2.1316 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1329 -2.2804 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3456 -0.6984 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2916 -0.7044 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2686 -1.6477 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 0.0402 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -0.7101 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -4.3104 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 2.1903 -2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 6.5391 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1433 -1.9422 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2501 -5.5214 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2619 -4.3512 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 26 2 0 0 0 0
3 30 1 0 0 0 0
3 87 1 0 0 0 0
4 31 1 0 0 0 0
4 88 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 17 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
20 23 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 25 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 28 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 33 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 35 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
33 75 1 0 0 0 0
34 38 2 0 0 0 0
34 39 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 40 1 0 0 0 0
38 85 1 0 0 0 0
39 41 2 0 0 0 0
39 86 1 0 0 0 0
40 42 2 0 0 0 0
40 89 1 0 0 0 0
41 42 1 0 0 0 0
41 90 1 0 0 0 0
42 91 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
4.2 InChI
InChI=1S/C35H49N3O4/c1-21(2)10-9-11-22(3)28-14-15-29-27-20-31(26-18-25(39)19-32(40)23(26)4)38-34(42)36(24-12-7-6-8-13-24)33(41)37(38)30(27)16-17-35(28,29)5/h6-8,12-13,20-22,25,28-32,39-40H,9-11,14-19H2,1-5H3/t22-,25-,28-,29+,30?,31?,32+,35-/m1/s1
4.3 InChIKey
PTIHYNIKYFVMFI-UURGVQEHSA-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
4.5 Isomeric SMILES
CC1=C(C[C@H](C[C@@H]1O)O)C2C=C3[C@@H]4CC[C@@H]([C@]4(CCC3N5N2C(=O)N(C5=O)C6=CC=CC=C6)C)[C@H](C)CCCC(C)C
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)
