3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-4.4708 -1.0600 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2213 2.7948 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 2.6136 1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -1.8787 0.0183 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1110 1.0232 -0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -1.4656 -0.7842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2849 0.0544 -0.8842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0192 -0.4186 0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7647 0.2912 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -2.1596 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 -1.7230 -0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4951 -0.1765 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -2.6661 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -1.1335 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 -2.5499 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9812 0.7688 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7325 -0.4992 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0105 -1.3523 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9552 0.1950 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4796 0.8527 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 2.1544 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -0.9370 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 1.7871 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1031 -0.0125 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8220 1.3280 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 4.1693 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 -1.9219 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7300 0.4284 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 -0.0484 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5129 1.3540 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -0.0900 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 -1.8662 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8373 -3.2411 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1845 -2.7964 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -3.7275 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -2.3319 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 -3.1463 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -2.9556 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6422 1.9061 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 -1.6236 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 -0.2756 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7482 -1.8746 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 0.6614 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -1.9789 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 2.8316 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1362 -0.3456 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6400 2.0293 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7343 4.7430 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 4.5664 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 4.2543 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1R,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
4.2 InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1
4.3 InChIKey
GRTOGORTSDXSFK-BMYCAMMWSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
4.5 Isomeric SMILES
C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
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)
