3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
0.6000 -4.0837 0.8927 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 -1.1471 -0.9569 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3489 -0.3742 -1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2397 1.3052 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 0.3870 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9736 0.2639 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 2.2058 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 0.2699 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 1.4219 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9019 -0.5141 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 2.0541 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 1.2952 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0282 -0.3611 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 0.9383 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3450 0.3957 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -1.1502 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 1.0817 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 -1.9013 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 0.5517 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 -1.8667 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 2.4458 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1235 -3.3030 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 1.3655 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -3.2595 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 3.2490 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -3.9787 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 2.7091 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 2.9313 -0.7779 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7243 2.7743 0.7779 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1847 0.7138 2.2027 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0132 -0.4446 1.5727 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1971 2.1368 -1.0536 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0251 0.9788 -1.6906 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3087 -1.2411 1.2893 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4814 -1.0810 -0.2662 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0013 3.0025 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4605 2.3217 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 1.9069 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 0.4009 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1923 -1.3266 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 -0.6141 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 0.3205 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 1.8420 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2899 1.3634 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6514 0.5581 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 -1.3614 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 2.9521 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 -3.8845 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 0.9598 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1796 0.1271 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 4.2977 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -5.0621 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3439 3.3295 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 50 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 13 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 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 12 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
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethanol
4.2 InChI
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2/i10D2,11D2,12D2,13D2
4.3 InChIKey
RGCVKNLCSQQDEP-BGKXKQMNSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO
4.5 Isomeric SMILES
[2H]C1(C(N(C(C(N1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)([2H])[2H])([2H])[2H])CCO)([2H])[2H])[2H]
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)
