3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-1.9460 -1.5733 1.1609 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7789 2.1584 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 5.1101 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6511 0.4177 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7195 0.0889 1.7777 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 -0.9137 2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1495 0.1331 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9673 -1.5603 0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2423 2.6329 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5216 -0.1479 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5701 1.2148 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3674 1.1272 0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4525 2.4643 -0.2403 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3232 -1.0701 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7787 0.8867 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 3.5842 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 -0.7599 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 -3.4480 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3896 -2.4558 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -2.9748 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 -1.5747 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 3.1439 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2396 3.6625 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5816 -2.1591 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -1.5964 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 -2.4424 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 -1.7918 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 4.0712 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4017 4.5679 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4224 1.3238 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7519 -0.9386 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 -0.7188 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.7312 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -3.4221 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -2.2316 -1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -3.0472 -2.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2795 0.9253 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 -1.4427 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4192 -0.5123 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5127 -0.5186 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9698 -0.9237 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 1.4955 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 0.8952 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4307 1.4765 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4990 2.8255 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2775 -1.4543 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.8585 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2890 0.1113 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 0.5873 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3671 1.8089 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5646 4.4642 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 3.2830 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 3.8747 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 -3.7018 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -4.3698 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 -2.2224 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4777 3.7018 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 2.3489 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2268 3.2515 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 4.2471 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 -3.1186 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6389 3.5233 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 4.5425 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 5.4044 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 4.0272 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5597 -0.0199 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -0.0573 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -4.0712 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 -1.9512 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1058 -3.3966 -3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8798 1.6025 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 -2.5040 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 17 2 0 0 0 0
6 39 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 56 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 40 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
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 26 2 0 0 0 0
21 32 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 29 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
25 33 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 35 2 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 37 2 0 0 0 0
31 38 2 0 0 0 0
32 33 2 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
34 36 2 0 0 0 0
34 68 1 0 0 0 0
35 36 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
38 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(6-morpholin-4-yl-4-oxopyran-2-yl)-9H-thioxanthen-2-yl]acetamide
4.2 InChI
InChI=1S/C30H33N3O5S/c1-19-16-32(17-20(2)37-19)18-28(35)31-23-6-7-27-22(13-23)12-21-4-3-5-25(30(21)39-27)26-14-24(34)15-29(38-26)33-8-10-36-11-9-33/h3-7,13-15,19-20H,8-12,16-18H2,1-2H3,(H,31,35)/t19-,20+
4.3 InChIKey
SCELLOWTHJGVIC-BGYRXZFFSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C3)C=CC=C4C5=CC(=O)C=C(O5)N6CCOCC6
4.5 Isomeric SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC(=O)NC2=CC3=C(C=C2)SC4=C(C3)C=CC=C4C5=CC(=O)C=C(O5)N6CCOCC6
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)
