3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-5.3812 1.4602 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -0.1949 -0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3840 -0.9279 -0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8986 -0.9319 2.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1728 1.4861 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 1.2362 0.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9513 0.9415 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -1.8903 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0646 0.3297 0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1231 -0.5914 -0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3490 0.0541 1.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3617 0.3528 -1.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0200 0.5778 1.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0854 0.8643 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2156 1.3599 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -0.9328 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -2.0798 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -0.6285 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 0.5062 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 -1.0514 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 0.1131 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 1.7805 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 -3.0470 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 -0.4305 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 -3.3328 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -2.3049 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 0.8444 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 1.9479 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 2.9897 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -3.4424 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -3.6707 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4817 1.0192 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 3.0710 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 -4.9646 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 3.6515 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4354 1.2951 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -5.9771 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 -5.5284 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 4.3195 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 3.6959 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7952 1.4543 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9655 1.3951 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6851 1.7135 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8554 1.6542 2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2152 1.8135 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 -1.5303 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0847 0.8623 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1406 -0.1650 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -0.2592 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6501 1.6544 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 1.7367 3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 0.7391 3.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8540 2.2350 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2117 -1.3281 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 -1.6399 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 2.0357 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 1.1393 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 -2.7553 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 -3.7476 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 -1.2584 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -4.2592 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7236 -2.4331 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 2.9340 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 3.0015 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 3.8971 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 -4.4228 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -2.9959 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6378 2.6241 -2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -6.6166 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -6.6157 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -5.5422 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -5.9626 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -6.3073 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -4.7574 -3.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 4.4244 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6582 3.7635 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0442 5.3338 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 3.1849 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 4.7321 -3.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 3.2055 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1876 1.3816 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 1.2776 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7440 1.8376 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4899 1.7322 3.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9080 2.0153 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 54 1 0 0 0 0
4 11 1 0 0 0 0
4 55 1 0 0 0 0
5 12 1 0 0 0 0
5 56 1 0 0 0 0
6 21 2 0 0 0 0
7 32 2 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 25 2 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 31 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 60 1 0 0 0 0
25 30 1 0 0 0 0
25 61 1 0 0 0 0
26 30 2 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 32 1 0 0 0 0
28 63 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 2 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
33 35 2 0 0 0 0
33 68 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 41 2 0 0 0 0
36 42 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 43 1 0 0 0 0
41 81 1 0 0 0 0
42 44 2 0 0 0 0
42 82 1 0 0 0 0
43 45 2 0 0 0 0
43 83 1 0 0 0 0
44 45 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 7-benzoyl-5,9-bis(3-methylbut-2-enyl)-10H-phenazine-1-carboxylate
4.2 InChI
InChI=1S/C36H40N2O7/c1-20(2)14-15-24-18-25(32(40)23-10-7-6-8-11-23)19-28-29(24)37-30-26(12-9-13-27(30)38(28)17-16-21(3)4)35(43)45-36-34(42)33(41)31(39)22(5)44-36/h6-14,16,18-19,22,31,33-34,36-37,39,41-42H,15,17H2,1-5H3/t22-,31?,33?,34?,36-/m0/s1
4.3 InChIKey
ISXDPWVSFUTKTJ-AGYZWGANSA-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)C(=O)C5=CC=CC=C5)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)
