3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
5.3806 0.2782 -0.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -1.6901 -1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1225 0.9249 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 -2.2092 -0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -1.7790 0.7631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 -3.1799 0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2677 0.9284 1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6552 3.3521 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9261 -1.0931 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9731 3.1312 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 2.7166 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 1.4950 -0.1603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -1.4053 -0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 0.1182 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 1.0203 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 2.1724 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 -0.1292 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6862 -1.0415 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7236 -0.1848 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4370 -1.1919 0.9314 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4436 -1.8624 -0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6813 1.2048 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5575 0.3054 0.6460 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3195 0.9904 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 -1.0817 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1802 -0.7019 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 2.1325 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1799 0.9465 0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9537 -0.2615 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8226 -1.4684 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0310 1.8048 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 -1.4412 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 2.2799 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9961 -0.4162 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3431 -0.3580 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 -1.6035 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 -2.6693 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 2.3379 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9920 -2.4130 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -2.7584 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 2.8003 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 2.7733 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 2.8040 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 -1.3741 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 -1.9651 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1425 0.4645 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6201 -1.1295 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 -1.7786 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 0.9870 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9502 -0.5997 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 -1.9921 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 2.1173 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1517 2.6891 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 2.2149 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4175 3.0414 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 0.5254 -0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -3.5904 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9512 -3.2737 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9551 -1.9099 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -2.8055 3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -1.9264 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 -3.7359 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3356 -1.3258 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0020 -3.6562 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7591 0.7950 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 3.7567 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 2.0996 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6884 2.9570 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0505 4.0497 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 25 1 0 0 0 0
2 36 1 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 18 1 0 0 0 0
4 61 1 0 0 0 0
5 20 1 0 0 0 0
5 63 1 0 0 0 0
6 21 1 0 0 0 0
6 64 1 0 0 0 0
7 23 1 0 0 0 0
7 65 1 0 0 0 0
8 27 2 0 0 0 0
9 34 2 0 0 0 0
10 38 1 0 0 0 0
10 69 1 0 0 0 0
11 38 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 26 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 24 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
17 26 1 0 0 0 0
18 30 1 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 27 1 0 0 0 0
22 31 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
24 33 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 38 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
29 35 1 0 0 0 0
30 39 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 37 1 0 0 0 0
33 41 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
35 36 2 0 0 0 0
35 56 1 0 0 0 0
36 40 1 0 0 0 0
37 40 2 0 0 0 0
37 57 1 0 0 0 0
39 58 1 0 0 0 0
39 59 1 0 0 0 0
39 60 1 0 0 0 0
40 62 1 0 0 0 0
41 66 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
4.3 InChIKey
SSJQVDUAKDRWTA-CAYKMONMSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O
4.5 Isomeric SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)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)
