3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
2.3273 -0.0175 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 1.9890 1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2891 -2.3521 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 2.2160 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -1.9958 -1.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 0.2833 1.4735 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -0.2047 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 0.5403 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1644 2.0237 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 2.3288 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 1.4266 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0330 3.1754 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 2.6992 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 0.5302 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -0.2657 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -1.5349 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 1.1701 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -0.7546 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 -1.7323 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 -2.8501 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 -3.1210 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -1.2614 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 -1.0744 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 0.9031 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 4.4159 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -1.2443 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 3.4863 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 -3.8254 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 -4.3323 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 5.1794 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 4.7218 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1218 0.2567 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -0.4548 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -5.0376 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -5.2868 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 0.5249 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8257 2.5119 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 2.5063 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 1.7233 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 3.3679 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -1.3143 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -0.3006 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 0.3238 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -0.9663 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -2.6508 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -2.0228 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4657 -1.1231 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -0.1342 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4339 4.7786 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 3.1438 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 -0.2469 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -3.6469 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 -4.5278 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 6.1416 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6020 5.3276 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0541 1.0033 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2870 -0.7318 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0293 0.5247 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 -0.4139 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 -0.0014 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -1.5070 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -5.7882 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 -6.2322 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 24 2 0 0 0 0
3 26 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 25 2 0 0 0 0
13 27 2 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 28 2 0 0 0 0
21 29 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
25 30 1 0 0 0 0
25 49 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 34 1 0 0 0 0
28 52 1 0 0 0 0
29 35 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
4.2 InChI
InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
4.3 InChIKey
ZCBUQCWBWNUWSU-SFHVURJKSA-N
4.4 Canonical SMILES
CN(C)CC1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O
4.5 Isomeric SMILES
CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=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)
