3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
1.9842 -0.0901 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 2.8495 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 1.3218 2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 -1.4620 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -0.7647 2.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -3.5255 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 1.8821 -0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 2.9153 1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -1.4577 -1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 0.5964 0.9386 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -2.8103 1.4864 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -3.5756 0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 0.6853 -2.0626 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 2.4837 1.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1236 3.7619 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 4.1196 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 2.7610 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 0.5721 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -0.0178 -1.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9533 2.7730 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 0.2857 -2.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 2.9594 1.5697 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9846 3.6004 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -0.2735 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -0.2793 -3.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 1.5433 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 3.6549 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 5.0004 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 -0.8375 1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6294 -2.0523 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 -1.3675 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 -0.7166 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 -3.5165 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -1.4406 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4893 -1.1671 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9607 -3.5438 1.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1455 0.4149 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2842 -0.2644 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8797 -3.5354 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -2.2511 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -4.9718 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 -0.3923 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -2.3917 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2687 -1.4754 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 1.7816 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8460 3.5464 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 4.5753 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 4.6349 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 4.7640 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 2.7772 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1786 2.3853 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 0.3510 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 1.3706 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 3.5397 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4903 2.8694 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 3.0034 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3725 -2.0491 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 0.1221 -3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.0129 -4.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6694 -1.3668 -3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 0.1381 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 -0.0040 -4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 -1.3702 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 2.6555 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 4.1608 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 4.2042 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 5.0228 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 5.4578 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 5.6509 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 -1.0140 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 0.8907 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -2.4491 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -1.2157 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -3.9632 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 -4.0608 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4445 -3.0197 2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 -3.3291 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -3.6015 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 1.0554 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 1.4688 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5268 -2.9737 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 -5.5155 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 -4.9858 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 -5.5229 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2737 0.3206 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9851 -3.2257 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3470 -1.6036 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 20 2 0 0 0 0
3 26 2 0 0 0 0
4 30 2 0 0 0 0
5 34 2 0 0 0 0
6 39 2 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 19 1 0 0 0 0
9 30 1 0 0 0 0
9 57 1 0 0 0 0
10 26 1 0 0 0 0
10 29 1 0 0 0 0
10 71 1 0 0 0 0
11 34 1 0 0 0 0
11 36 1 0 0 0 0
11 77 1 0 0 0 0
12 33 1 0 0 0 0
12 39 1 0 0 0 0
12 78 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 80 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 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 34 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 35 1 0 0 0 0
32 37 2 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
35 38 1 0 0 0 0
35 40 2 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
36 76 1 0 0 0 0
37 79 1 0 0 0 0
38 42 2 0 0 0 0
40 43 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 44 1 0 0 0 0
42 85 1 0 0 0 0
43 44 2 0 0 0 0
43 86 1 0 0 0 0
44 87 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
4.2 InChI
InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1
4.3 InChIKey
YVUZOKYOUUCVBV-WJTDBPPMSA-N
4.4 Canonical SMILES
CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
4.5 Isomeric SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(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)
