3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-0.4721 -2.4736 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 0.7765 1.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3056 0.2338 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 1.7439 0.4473 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7924 2.7109 0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8135 -3.1933 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 0.2243 -0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7952 1.0172 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1409 -0.5861 0.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5078 -1.2658 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5037 -0.2293 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5288 1.1898 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 0.5323 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8014 -0.0286 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 0.3018 0.7167 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3799 1.9939 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -2.5463 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 1.1540 -0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8461 -0.8811 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7805 -3.2002 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 2.4056 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -0.7257 -1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -1.4985 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 -2.1546 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 1.9145 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -1.1561 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2265 1.4585 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 0.7659 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 0.9758 2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 -0.9433 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -4.3600 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 -3.7860 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0895 0.2294 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -0.9951 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7515 2.6447 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 1.7838 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 2.9821 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1682 1.6417 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2051 -2.2065 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 3.5497 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 0.1270 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 -1.5984 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 1.6437 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 2.0192 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.2910 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 -0.1628 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7653 2.9030 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 1.5771 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 -2.3240 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 -3.2828 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 0.5219 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -0.1926 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4352 -1.1264 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 3.0342 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 3.0375 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3322 -1.7074 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7391 -0.8963 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 -0.3312 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 -2.5842 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3187 -1.8893 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 1.3377 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 2.5857 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 2.5595 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.8828 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 0.4493 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 0.9662 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 2.0154 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8632 -1.8556 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -4.0069 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 -4.8447 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -5.1234 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -3.0264 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -4.5357 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3689 -4.2771 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6879 2.4694 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8111 2.8333 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2140 3.5708 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 2.6895 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5606 1.9444 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1752 0.9578 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 3.3502 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6497 0.7708 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 4.5242 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 28 2 0 0 0 0
3 33 2 0 0 0 0
4 28 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 38 2 0 0 0 0
5 40 1 0 0 0 0
6 39 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 26 2 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 33 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 2 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
34 39 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 40 2 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
40 83 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
4.2 InChI
InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1
4.3 InChIKey
ITFBYYCNYVFPKD-FMIDTUQUSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)N6C=CN=C6)C
4.5 Isomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6
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)
