3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
0.3027 2.7869 -0.4041 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3028 -2.7869 -0.4041 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4131 1.3086 -1.6197 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 -1.3086 -1.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 0.6655 0.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3793 -0.6654 0.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1666 1.4603 -0.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1665 -1.4603 -0.8616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1175 1.6106 1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -1.6107 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8669 0.4477 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 -0.4477 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 2.5708 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 -2.5707 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 0.8496 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 -0.8497 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -0.0791 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 0.0791 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 3.4785 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -3.4784 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7418 0.6941 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 -0.6941 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0399 -0.2136 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 0.2137 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 0.1671 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5690 -0.1671 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 1.0427 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 -1.0427 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5271 1.1447 2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 2.1988 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -1.1448 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -2.1989 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 3.5083 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 2.2178 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -3.5083 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -2.2177 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 1.8573 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -1.8574 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -0.3212 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 0.3213 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 3.6367 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 2.9279 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 4.4684 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 -3.6367 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0047 -2.9279 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -4.4685 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 0.9773 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 -0.9773 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 -0.6073 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7010 0.6073 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 0.0494 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -0.0494 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 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 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
4.2 InChI
InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1
4.3 InChIKey
HOYXPMHLHJOGHD-FNAHDJPLSA-N
4.4 Canonical SMILES
CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4NC6=CC=CC=C56)C
4.5 Isomeric SMILES
CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4NC6=CC=CC=C56)C
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)
