3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
5.0450 -4.5244 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3401 3.9830 -2.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 3.0087 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8026 2.7047 -3.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1259 0.5761 0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -2.2156 0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 1.1364 1.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 -1.5952 0.5941 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 1.0568 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6816 2.2078 1.2989 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3205 -0.0116 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 1.8556 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 1.5363 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -1.2945 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1364 2.2372 2.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -2.0969 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -2.2470 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 2.6178 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -3.5762 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 2.6971 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2098 -3.4950 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -4.3935 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 2.3247 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -3.5366 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 3.3834 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 3.0813 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 2.6887 1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7514 -5.8443 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0867 1.2859 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 -3.8328 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 3.2158 1.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6711 -2.9460 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 4.8188 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 0.3181 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 -3.2305 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 -1.1052 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -2.1022 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5641 2.5169 2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 -4.6036 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 3.6732 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -1.8410 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 3.4139 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 1.9205 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 -5.3580 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 1.6114 -3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4956 0.1154 -3.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1721 -0.1353 -5.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 0.6788 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 3.1941 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9720 1.9103 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2286 0.6900 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 0.0824 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6145 3.0211 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 1.2830 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 2.4445 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 -2.0821 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2214 -1.7331 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 3.5042 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7892 2.2246 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 3.6937 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3762 -6.3758 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -6.0238 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -6.2905 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -4.8781 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -5.3302 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 4.2891 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 5.4058 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 4.9519 2.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 5.2455 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 0.5369 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3709 3.1872 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 2.3065 3.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 1.6114 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5966 4.2836 -3.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 -5.1804 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6737 -4.5379 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7699 3.3160 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 4.7518 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3649 -1.3736 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6005 -1.1773 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 -2.7621 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 3.8110 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 3.9440 -2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 1.5033 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1595 1.3984 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -5.4955 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 -4.8293 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -6.3494 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3965 2.0426 -3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 2.1101 -4.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0638 -0.3818 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 -0.3327 -3.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6056 0.3215 -6.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1857 0.2778 -5.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2411 -1.2103 -5.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 65 1 0 0 0 0
2 26 1 0 0 0 0
2 74 1 0 0 0 0
3 31 1 0 0 0 0
3 40 1 0 0 0 0
4 26 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 52 1 0 0 0 0
6 17 2 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
7 29 1 0 0 0 0
8 32 1 0 0 0 0
8 36 2 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 48 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 49 1 0 0 0 0
11 14 2 0 0 0 0
12 20 2 0 0 0 0
13 18 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 21 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
18 26 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 60 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
24 30 1 0 0 0 0
25 27 2 0 0 0 0
25 33 1 0 0 0 0
27 29 1 0 0 0 0
27 31 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 34 2 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 38 1 0 0 0 0
31 66 1 0 0 0 0
32 35 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 37 2 0 0 0 0
35 39 1 0 0 0 0
36 37 1 0 0 0 0
37 41 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 44 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 42 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 43 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 45 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
44 86 1 0 0 0 0
44 87 1 0 0 0 0
44 88 1 0 0 0 0
45 46 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
46 47 1 0 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
47 95 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
4.2 InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,42,44H,8-16H2,1-7H3,(H,45,46)/t21-,24?,26-/m0/s1
4.3 InChIKey
PUUBADHCONCMPA-USOGPTGWSA-N
4.4 Canonical SMILES
CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6C(C(C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)C
4.5 Isomeric SMILES
CCCCCCOC(C)C1=C(C2=NC1=CC3=NC(=CC4=C(C5=C(CC(=C6[C@H]([C@@H](C(=C2)N6)C)CCC(=O)O)C5=N4)O)C)C(=C3C)CC)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)
