3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-7.7110 -0.8560 0.1678 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 0.0117 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 -2.0117 -0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2734 -1.0912 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 -2.4362 -1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6099 1.7498 -0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5115 -1.7780 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 -2.4881 1.8067 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 3.1305 1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 1.7406 2.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 1.1921 1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 4.3075 -0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 2.1264 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0026 -0.4827 -0.8653 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9301 -1.5640 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7786 0.6389 0.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5282 -0.9561 -0.7201 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3262 1.1025 0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2763 1.8115 -1.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6883 1.4233 -2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -0.0460 -2.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -0.7154 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 -0.9658 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 0.8399 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.5689 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -1.6721 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6790 -1.0743 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 -1.5588 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -1.9122 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 1.9934 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 1.3543 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 -1.6089 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 0.6464 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1614 -1.5955 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 3.3515 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 -0.6467 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 3.4199 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 -0.7327 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -3.9115 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0803 -0.1674 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0427 -0.0813 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 -2.1770 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 0.3028 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.4857 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 1.6414 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 2.7642 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 2.0365 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4122 1.7030 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -0.1033 -3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 -0.6142 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -0.8952 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 1.4169 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2753 -1.4451 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 -1.9175 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 2.0586 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 2.4299 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 -2.6254 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 -2.5198 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 3.7303 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 3.9179 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 3.9939 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 2.4268 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -0.5020 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 0.1675 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 -1.0719 3.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -4.2176 2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6275 -4.3519 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -4.2749 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1580 -0.2167 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5742 -0.7368 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7677 0.8792 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 40 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 53 1 0 0 0 0
5 15 1 0 0 0 0
5 54 1 0 0 0 0
6 16 1 0 0 0 0
6 55 1 0 0 0 0
7 28 1 0 0 0 0
7 38 1 0 0 0 0
8 29 1 0 0 0 0
8 39 1 0 0 0 0
9 30 1 0 0 0 0
9 59 1 0 0 0 0
10 30 2 0 0 0 0
11 33 2 0 0 0 0
12 35 2 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
13 52 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 30 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 25 1 0 0 0 0
24 31 2 0 0 0 0
25 32 2 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-6-[[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C27H31NO11S/c1-11(29)28-15-7-5-12-9-17(38-27-22(33)20(31)21(32)25(39-27)26(34)35)23(36-2)24(37-3)19(12)13-6-8-18(40-4)16(30)10-14(13)15/h6,8-10,15,20-22,25,27,31-33H,5,7H2,1-4H3,(H,28,29)(H,34,35)/t15-,20+,21+,22-,25+,27-/m0/s1
4.3 InChIKey
JJEHAQVFBUIDIV-IMCCAWCASA-N
4.4 Canonical SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
4.5 Isomeric SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)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)
