3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-5.7735 0.7284 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 0.0676 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 3.8946 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2749 2.1064 -3.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 3.3800 1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -1.3844 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 1.3027 2.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 -2.1608 0.6272 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 -0.4069 1.3977 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 2.5487 -1.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3905 2.1379 -1.6642 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0310 2.4222 0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7937 0.7554 -1.1329 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4984 1.0340 0.8726 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2042 0.3653 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 -1.6676 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.5648 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 -2.0159 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 -1.1142 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 -0.8418 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5715 0.0406 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 -3.1217 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -3.7933 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8529 -3.2480 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.3477 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 -4.1313 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 1.3457 1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2027 0.9577 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 1.8003 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 -2.9757 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 1.4400 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 -3.9248 -1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1703 2.1105 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 -3.7119 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -5.3277 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4924 2.5537 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 2.2919 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0482 3.1785 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9596 2.9165 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2817 3.3599 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2442 1.9247 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 2.8909 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 2.6405 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 -0.0140 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6447 1.0489 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.0781 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4711 -0.6150 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 0.3219 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 4.1314 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 1.4196 -3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 3.3106 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 0.2257 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -2.9583 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -4.1378 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1962 -4.5209 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8993 -3.5287 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7507 -0.9598 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -5.0892 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 2.0151 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 2.8158 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 -1.9798 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -2.6822 -3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -4.3764 -4.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5822 -3.9158 -3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -5.4235 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 -5.6896 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 -5.9966 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 2.4248 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 1.9606 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0776 3.5237 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 3.0578 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 3.8462 -2.8987 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 19 1 0 0 0 0
3 10 1 0 0 0 0
3 49 1 0 0 0 0
4 11 1 0 0 0 0
4 50 1 0 0 0 0
5 12 1 0 0 0 0
5 51 1 0 0 0 0
6 19 2 0 0 0 0
7 31 2 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 23 2 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 27 1 0 0 0 0
22 30 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 26 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 2 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 38 1 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
40 72 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-(3-methylbut-2-enyl)-10H-phenazine-1-carboxylate
4.2 InChI
InChI=1S/C31H32N2O7/c1-17(2)14-15-33-23-11-7-10-21(30(38)40-31-29(37)28(36)26(34)18(3)39-31)25(23)32-22-13-12-20(16-24(22)33)27(35)19-8-5-4-6-9-19/h4-14,16,18,26,28-29,31-32,34,36-37H,15H2,1-3H3/t18-,26?,28?,29?,31-/m0/s1
4.3 InChIKey
RUHDXYLYIPBNAE-FIOVPPJFSA-N
4.4 Canonical SMILES
C[C@H]1C(C(C([C@@H](O1)OC(=O)C2=C3C(=CC=C2)N(C4=C(N3)C=CC(=C4)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)
