3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.0306 0.6729 1.5993 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 -0.2356 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 0.2584 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 0.1445 0.7124 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 -0.1886 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 -1.3470 0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -0.9172 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 1.3109 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -1.3490 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 0.9290 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 0.5255 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -0.2176 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1042 -0.6547 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8761 1.0835 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 1.5939 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 1.8319 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -1.5149 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3479 -0.7446 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 2.8555 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3026 -1.2977 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 3.0823 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 3.5950 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6090 -2.5890 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 -1.0475 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6224 -0.7843 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -2.8825 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9658 -2.1130 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8416 -1.8254 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0960 -0.5825 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 1.7471 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 2.0854 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 -1.8366 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 -2.0903 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.8158 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 0.6163 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 0.9171 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5844 1.3348 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 -1.0196 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 -1.4789 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 1.4490 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 3.2748 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9385 -2.1174 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 -1.6608 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 3.6575 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 4.5700 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -3.2138 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 -0.4533 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3744 -1.5775 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4935 -0.3620 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1544 -3.7164 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9966 -2.3410 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2310 -0.1192 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 25 1 0 0 0 0
3 52 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 12 2 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 24 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 25 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
4.2 InChI
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
4.3 InChIKey
URKOMYMAXPYINW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
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)
