3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
-0.0881 1.7478 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 1.2336 1.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 5.2904 1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 4.8555 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 3.9484 2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 1.0191 -2.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -1.0637 -2.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -0.5063 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 -2.3985 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 -0.8531 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 0.2948 0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 4.4496 0.5304 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0277 3.8383 -0.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1254 3.3655 1.5448 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0968 2.7343 -1.2703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7306 2.2717 0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6709 2.0298 -2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 0.1578 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -1.1721 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 -1.7456 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 -0.9433 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 -1.8594 2.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 -3.1688 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -2.0031 2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7498 -0.7971 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 0.0455 -1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 -0.2170 -2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 -3.1365 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -1.0026 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -3.2693 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -1.1355 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -2.2688 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 -2.4079 -2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6762 -1.3938 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 -3.2138 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 -2.0372 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 -0.6888 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 5.1010 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 3.4399 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 2.9336 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 3.1412 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 2.6804 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 1.6131 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7772 2.7307 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 4.7360 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 5.2057 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 4.3397 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 -1.9498 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 -1.2729 3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 -2.8388 3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -3.2703 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0318 -3.5833 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 -3.7993 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8746 -1.5453 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 0.1910 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5678 -0.9236 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2725 -0.0581 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -0.1244 -2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3323 1.0828 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -3.9228 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -0.1182 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 -4.1535 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -0.3512 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -2.4083 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -2.8472 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 -0.6417 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 -4.2394 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 -3.2420 -4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -2.7586 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 -2.5304 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 -1.2965 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 -2.8117 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 -1.4017 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2494 0.0887 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 -0.2263 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 45 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
8 27 2 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
4.2 InChI
InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1
4.3 InChIKey
UAOCLDQAQNNEAX-ABMICEGHSA-N
4.4 Canonical SMILES
CCOC(=O)OCC1C(C(C(C(O1)OC2=NN(C(=C2CC3=CC=C(C=C3)OC(C)C)C)C(C)C)O)O)O
4.5 Isomeric SMILES
CCOC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=NN(C(=C2CC3=CC=C(C=C3)OC(C)C)C)C(C)C)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)
