3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-4.0613 0.3381 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 -1.5619 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 -2.4712 1.6259 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 -0.2553 2.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 -1.4616 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 0.1357 -2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8624 -0.8651 0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 0.4374 0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 -1.7736 1.0484 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0109 -0.3083 1.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0112 -1.8941 -0.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9366 0.4980 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9441 -1.0159 -1.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0404 1.9927 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -0.9019 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -1.5712 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 -1.5505 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 0.5221 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5271 1.1736 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -0.8940 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 2.5340 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -1.5800 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 -2.8892 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 -2.8630 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 1.2972 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 3.2310 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0363 -3.5280 -1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 3.2711 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 2.6553 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1269 -1.4377 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 3.5271 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1197 -2.3021 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 4.6156 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1656 -2.0986 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 -3.5869 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.8472 -2.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 5.7339 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0502 -2.2441 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 0.1029 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8902 -2.9455 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 0.1754 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 -1.0015 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2889 2.5460 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 2.2065 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 2.3827 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0131 -3.3954 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -0.5896 3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2966 -1.6008 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 0.8787 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4175 -1.1849 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -2.6229 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9525 -3.4586 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 -3.3788 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7237 0.8805 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 2.6211 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0553 4.1428 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 -4.5493 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 4.3241 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 3.2317 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 -0.5194 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 2.7592 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1639 -2.0678 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1330 -2.9146 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -1.1596 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 -4.4332 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3048 -3.7393 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 -3.6164 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1146 4.9767 -3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 4.0032 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 5.7432 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 6.6932 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 5.6776 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 5.7654 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 46 1 0 0 0 0
4 10 1 0 0 0 0
4 47 1 0 0 0 0
5 11 1 0 0 0 0
5 48 1 0 0 0 0
6 20 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 23 2 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
19 21 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 30 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 27 2 0 0 0 0
24 53 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 5,9-bis(3-methylbut-2-enyl)-10H-phenazine-1-carboxylate
4.2 InChI
InChI=1S/C29H36N2O6/c1-16(2)12-13-19-8-6-10-21-23(19)30-24-20(9-7-11-22(24)31(21)15-14-17(3)4)28(35)37-29-27(34)26(33)25(32)18(5)36-29/h6-12,14,18,25-27,29-30,32-34H,13,15H2,1-5H3/t18-,25?,26?,27?,29-/m0/s1
4.3 InChIKey
OPIGTSQJZVNRJD-AVWKSWPFSA-N
4.4 Canonical SMILES
C[C@H]1C(C(C([C@@H](O1)OC(=O)C2=C3C(=CC=C2)N(C4=CC=CC(=C4N3)CC=C(C)C)CC=C(C)C)O)O)O
4.5 Isomeric SMILES
-
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)
