3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-5.6783 -1.5396 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3408 -0.4395 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 -1.0495 -0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0803 1.9090 -0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5499 1.3806 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 -2.5701 0.9198 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6152 3.0602 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1515 2.2842 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7784 1.1179 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1542 2.7357 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8194 3.4621 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5131 2.9552 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5432 2.4268 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4754 3.4904 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7281 1.5684 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5108 0.3996 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3734 0.1565 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4321 0.4538 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 -0.2206 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 -0.5479 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3786 -1.8313 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0503 -0.7524 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.1783 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0972 -2.7767 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 -1.5315 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -1.6971 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -0.1268 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 -2.4615 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 -1.3902 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -1.7191 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -3.1069 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 -2.0158 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -0.4456 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9055 2.8056 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8941 3.8871 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 3.0008 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0869 1.4223 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5713 0.9128 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3448 0.2781 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4463 3.1849 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7156 2.7666 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9761 4.5454 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7322 2.9847 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2797 2.2351 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5029 3.7699 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1345 2.6380 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2289 2.3933 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6453 3.9769 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4965 4.2648 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9928 2.2971 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6697 1.5855 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0776 0.5337 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9465 -0.6081 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0770 -0.5724 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4603 0.0581 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 0.2542 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9878 1.4547 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 0.5149 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -0.1975 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8961 -0.3181 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7220 -1.5670 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5240 -0.4607 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -3.2679 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 -2.2270 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 0.6098 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -3.8409 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 -2.7593 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 0.0636 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 28 1 0 0 0 0
6 30 2 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
24 31 2 0 0 0 0
24 63 1 0 0 0 0
25 28 2 0 0 0 0
26 32 1 0 0 0 0
26 64 1 0 0 0 0
27 33 2 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-(3-pyrrolidin-1-ylpropoxy)-2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-benzoxazole
4.2 InChI
InChI=1S/C27H35N3O3/c1-2-14-29(13-1)17-5-19-31-23-9-7-22(8-10-23)27-28-25-12-11-24(21-26(25)33-27)32-20-6-18-30-15-3-4-16-30/h7-12,21H,1-6,13-20H2
4.3 InChIKey
YMYJXFUPMPMETB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CCCOC2=CC=C(C=C2)C3=NC4=C(O3)C=C(C=C4)OCCCN5CCCC5
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)
