|
|
| Line 2: |
Line 2: |
| |trivialname= | | |trivialname= |
| |abbrev= | | |abbrev= |
| |molecularFormula=C<sub>23</sub>H<sub>30</sub>MnN<sub>3</sub>O<sub>3</sub>+ | | |molecularFormula= |
| |molecularMass=451.16621334009 | | |molecularMass= |
| |synonyms= | | |synonyms= |
| |hasVendors= | | |hasVendors= |
| |moleculeKey=OMERWMHUIAGAOR-UHFFFAOYSA-N | | |moleculeKey=OMERWMHUIAGAOR-UHFFFAOYSA-N |
| |molOrRxn= | | |molOrRxn= |
| -INDIGO-02192415082D
| | |smiles= |
| | | |inchi= |
| 0 0 0 0 0 0 0 0 0 0 0 V3000
| |
| M V30 BEGIN CTAB
| |
| M V30 COUNTS 37 38 0 0 0
| |
| M V30 BEGIN ATOM
| |
| M V30 1 C 5.33485 -3.22507 0.0 0
| |
| M V30 2 C 7.06515 -3.22459 0.0 0
| |
| M V30 3 C 6.20164 -2.72497 0.0 0
| |
| M V30 4 N 7.06515 -4.22553 0.0 0
| |
| M V30 5 C 5.33485 -4.23002 0.0 0
| |
| M V30 6 C 6.20382 -4.72503 0.0 0
| |
| M V30 7 C 6.20382 -5.72503 0.0 0
| |
| M V30 8 C 7.0704 -7.22269 0.0 0
| |
| M V30 9 N 7.07066 -6.22506 0.0 0
| |
| M V30 10 C 6.20389 -7.72375 0.0 0
| |
| M V30 11 C 5.33385 -6.22809 0.0 0
| |
| M V30 12 C 5.34031 -7.22814 0.0 0
| |
| M V30 13 C 4.46882 -2.72507 0.0 0
| |
| M V30 14 C 3.6028 -2.22507 0.0 0
| |
| M V30 15 C 4.47429 -7.72814 0.0 0
| |
| M V30 16 C 3.60826 -8.22814 0.0 0
| |
| M V30 17 Mn 7.975 -5.2 0.0 0 CHG=1
| |
| M V30 18 N 7.975 -3.875 0.0 0
| |
| M V30 19 C 9.29102 -4.45 0.0 0 CHG=-1
| |
| M V30 20 C 9.26602 -5.9 0.0 0 CHG=-1
| |
| M V30 21 C 8.00882 -6.39093 0.0 0 CHG=-1
| |
| M V30 22 C 7.975 -2.875 0.0 0
| |
| M V30 23 C 7.975 -1.875 0.0 0
| |
| M V30 24 O 10.1571 -3.95 0.0 0 CHG=1
| |
| M V30 25 O 10.132 -6.4 0.0 0 CHG=1
| |
| M V30 26 O 8.00882 -7.39092 0.0 0 CHG=1
| |
| M V30 27 C 4.46882 -1.72507 0.0 0
| |
| M V30 28 C 3.60279 -3.22507 0.0 0
| |
| M V30 29 C 3.60826 -7.22814 0.0 0
| |
| M V30 30 C 4.47429 -8.72814 0.0 0
| |
| M V30 31 P 12.567 -3.5 0.0 0 CHG=-1
| |
| M V30 32 F 13.433 -3.0 0.0 0
| |
| M V30 33 F 11.701 -3.0 0.0 0
| |
| M V30 34 F 12.567 -4.5 0.0 0
| |
| M V30 35 F 13.433 -4.0 0.0 0
| |
| M V30 36 F 12.567 -2.5 0.0 0
| |
| M V30 37 F 11.701 -4.0 0.0 0
| |
| M V30 END ATOM
| |
| M V30 BEGIN BOND
| |
| M V30 1 2 3 1
| |
| M V30 2 2 4 2
| |
| M V30 3 1 1 5
| |
| M V30 4 1 2 3
| |
| M V30 5 2 5 6
| |
| M V30 6 1 6 4
| |
| M V30 7 1 6 7
| |
| M V30 8 2 9 7
| |
| M V30 9 2 10 8
| |
| M V30 10 1 7 11
| |
| M V30 11 1 8 9
| |
| M V30 12 2 11 12
| |
| M V30 13 1 12 10
| |
| M V30 14 1 1 13
| |
| M V30 15 1 13 14
| |
| M V30 16 1 12 15
| |
| M V30 17 1 15 16
| |
| M V30 18 10 4 17
| |
| M V30 19 10 9 17
| |
| M V30 20 10 17 18
| |
| M V30 21 10 17 19
| |
| M V30 22 10 17 20
| |
| M V30 23 10 17 21
| |
| M V30 24 3 18 22
| |
| M V30 25 1 22 23
| |
| M V30 26 3 19 24
| |
| M V30 27 3 20 25
| |
| M V30 28 3 21 26
| |
| M V30 29 1 13 27
| |
| M V30 30 1 13 28
| |
| M V30 31 1 15 29
| |
| M V30 32 1 15 30
| |
| M V30 33 1 31 32
| |
| M V30 34 1 31 33
| |
| M V30 35 1 31 34
| |
| M V30 36 1 31 35
| |
| M V30 37 1 31 36
| |
| M V30 38 1 31 37
| |
| M V30 END BOND
| |
| M V30 END CTAB
| |
| M END
| |
| | |
| |smiles=C(C(C)(C)C)1C=C2C3C=C(C(C)(C)C)C=CN=3[Mn+]([C-]#[O+])([C-]#[O+])([C-]#[O+])(N#CC)N2=CC=1.[P-](F)(F)(F)(F)(F)F | |
| |inchi=1S/C18H24N2.C2H3N.3CO.F6P.Mn/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;1-2-3;3*1-2;1-7(2,3,4,5)6;/h7-12H,1-6H3;1H3;;;;;/q;;;;;-1;+1 | |
| |inchikey=OMERWMHUIAGAOR-UHFFFAOYSA-N | | |inchikey=OMERWMHUIAGAOR-UHFFFAOYSA-N |
| |width=300px | | |width=300px |
molecule
