3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 76 0 1 0 0 0 0 0999 V2000
1.9994 -6.4089 -2.1133 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 1.4604 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9404 1.7111 -0.1461 N 0 0 2 0 0 0 0 0 0 0 0 0
4.6105 2.2669 -0.1692 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0095 -0.9426 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 1.0703 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 1.5055 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5041 1.5484 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 1.8633 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 -0.2349 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -0.0702 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 0.9077 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 1.0675 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 -0.0962 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 0.3766 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4759 2.7861 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0245 3.0783 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9113 3.0270 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5057 3.2844 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 1.3185 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 1.7566 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9938 -0.6652 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -0.0510 1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 3.0728 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 4.0434 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 -0.7269 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 -0.4024 1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -0.1925 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 1.1004 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 -2.3058 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -3.4643 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -2.3948 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -4.7117 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 -3.6423 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 -4.8007 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -6.1347 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -1.0805 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 3.6364 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 2.6678 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 2.7374 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 3.6178 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7282 3.7963 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 3.2473 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 2.8120 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3376 3.9936 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1884 1.8159 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0392 1.6440 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.0397 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 2.5764 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 -1.7609 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -0.3475 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 -0.4129 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 -0.8805 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 4.0538 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 2.3263 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 4.8219 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 4.5442 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -1.6144 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 -1.2832 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1279 -0.4856 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2230 -0.6746 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9355 0.7319 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6599 1.8411 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1622 -3.4105 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 -1.5062 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 -5.6058 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2166 -3.6984 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3472 -6.2061 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1406 -6.9494 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
5 37 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
14 22 1 0 0 0 0
14 26 2 0 0 0 0
15 23 1 0 0 0 0
15 27 2 0 0 0 0
16 24 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 25 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 28 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 29 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
16-[4-(chloromethyl)phenyl]-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene
4.2 InChI
InChI=1S/C32H33ClN2O/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32/h9-12,17-18,28H,1-8,13-16,19H2
4.3 InChIKey
KJTLJXMSSJGTGT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C(C3C6=CC=C(C=C6)CCl)C=C7CCCN8C7=C5CCC8
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)
