3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-4.0923 -0.5620 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 0.0635 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4969 -2.0071 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2607 -0.6349 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -0.0749 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8200 0.9756 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5407 1.2349 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3463 -0.1090 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9846 -0.0261 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8832 -1.4049 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 2.1463 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -1.2494 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 1.4918 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7187 0.1426 1.0778 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3313 2.3385 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 0.3158 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 2.5307 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.2051 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.0941 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.7498 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7410 -0.7681 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 -1.5298 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 0.9889 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 -0.3809 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -0.4497 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -1.3380 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 -1.0550 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 0.5970 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 1.5872 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -0.4155 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 -1.7532 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -2.2265 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 2.7503 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 2.8112 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4792 -1.0968 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 -2.2030 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 1.9490 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 1.7011 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 0.5527 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 3.2901 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 2.0864 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 1.2584 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 0.4834 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 2.9378 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2790 3.2669 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -1.9272 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 -0.8398 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6936 -0.3624 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9731 -1.6692 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 -1.1018 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 -1.8419 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9008 -2.4083 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 1.7711 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -1.8599 -3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4244 -0.5270 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1665 -2.1163 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3419 -0.9595 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -2.0879 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 58 1 0 0 0 0
4 24 2 0 0 0 0
5 6 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 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 2 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 3 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
25 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
4.2 InChI
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
4.3 InChIKey
KIQQMECNKUGGKA-NMYWJIRASA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34
4.5 Isomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34
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)
