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Platifillin
12-hydroxy-1,2-dihydrosenecionan-11,16-dione |
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ID: BBC/506 CAS:480-78-4 Supplier:Aronis SMILES:[C@H]12N3CC[C@H]1OC(=O)/C(=C\C)C[C@@H]([C@](C(=O)OC[C@H]2CC3)(O)C)C FORMULA: C18H27NO5
MASS: 337.4107
EXACT MASS: 337.1889230
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.2641 0.0000
C 3 1.2640 2.1960 0.0000
C 4 2.1758 2.5164 1.2640 0.0000
C 5 2.5164 2.1758 2.1960 1.2641 0.0000
C 6 1.2772 2.2036 2.1911 3.3415 3.7935 0.0000
C 7 2.1911 2.5296 3.3415 4.3669 4.5462 1.2640
C 8 2.5296 2.1911 3.7935 4.5462 4.3669 2.1960
C 9 2.2036 3.3581 2.5296 3.7935 4.5620 1.2641
O 10 2.1960 3.3531 1.2641 2.1960 3.3531 2.5296
C 11 3.3356 4.3721 2.1761 2.5282 3.7923 3.7821
C 12 4.3721 5.5047 3.3314 3.7923 5.0564 4.5461
O 13 3.3630 4.3997 3.7936 5.0575 5.7988 2.1961
C 14 4.3997 5.5318 4.5620 5.7988 6.6985 3.3532
C 15 4.5673 5.8028 3.7923 4.5673 5.8028 4.3798
C 16 4.5709 5.8057 4.3798 5.5162 6.5758 3.7923
C 17 3.7923 5.0564 3.3314 4.3721 5.5047 3.3365
H 18 1.2641 2.5282 1.2525 2.5164 3.3356 1.2658
O 19 3.7935 4.5620 2.5296 2.2036 3.3581 4.5609
O 20 5.5253 6.5834 5.7953 7.0426 7.9001 4.3798
O 21 5.5447 6.8049 5.1267 6.1301 7.2898 4.9195
C 22 5.7933 7.0089 5.6437 6.7748 7.8397 4.9224
C 23 2.5282 3.7923 2.1761 3.3356 4.3721 2.1838
C 24 5.5162 6.5758 4.3798 4.5709 5.8057 5.7953
C 25 5.7837 6.6811 4.5461 4.3798 5.5107 6.3117
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 1.2641 0.0000
C 9 2.1960 3.3531 0.0000
O 10 3.7935 4.5620 2.1911 0.0000
C 11 5.0459 5.7837 3.3372 1.2525 0.0000
C 12 5.7837 6.6811 3.7821 2.1761 1.2641 0.0000
O 13 2.5512 3.8153 1.2640 3.3416 4.3670 4.5398
C 14 3.8153 5.0794 2.1961 3.7936 4.5526 4.3670
C 15 5.5162 6.5758 3.3456 2.5282 2.1960 1.2640
C 16 4.5673 5.8028 2.5282 3.3456 3.7935 3.3415
C 17 4.3798 5.5107 2.1838 2.1761 2.5164 2.1758
H 18 2.5296 3.3456 1.2772 1.2640 2.5164 3.3356
O 19 5.7932 6.3231 4.3822 2.1911 1.2658 2.1838
O 20 4.5709 5.8057 3.3456 5.0592 5.7932 5.5078
O 21 5.7819 6.9995 3.6690 3.9424 4.0050 3.1725
C 22 5.5415 6.8023 3.6729 4.5947 4.9355 4.2876
C 23 3.3456 4.3798 1.2658 1.2525 2.1758 2.5164
C 24 7.0426 7.9001 5.0592 3.3456 2.2036 1.2772
C 25 7.5755 8.2810 5.7857 3.7821 2.5296 2.1911
O 13 C 14 C 15 C 16 C 17 H 18
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O 13 0.0000
C 14 1.2641 0.0000
C 15 3.7820 3.3372 0.0000
C 16 2.1761 1.2524 2.1911 0.0000
C 17 2.5182 2.1912 1.2640 1.2772 0.0000
H 18 2.5412 3.3630 3.3531 3.3581 2.5282 0.0000
O 19 5.5078 5.7932 3.3456 5.0592 3.7821 3.3415
O 20 2.1838 1.2657 4.3822 2.1911 3.3566 4.5730
O 21 3.4285 2.4161 1.9105 1.2525 1.7974 4.2869
C 22 3.0055 1.7653 3.0362 1.2640 2.4594 4.6038
C 23 2.1912 2.5412 2.1960 2.2036 1.2641 1.2641
C 24 5.7856 5.5052 2.1911 4.3822 3.3415 4.5620
C 25 6.6744 6.5580 3.3415 5.5078 4.3669 5.0459
O 19 O 20 O 21 C 22 C 23 C 24
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O 19 0.0000
O 20 7.0427 0.0000
O 21 5.2178 3.0148 0.0000
C 22 6.1914 1.8917 1.2641 0.0000
C 23 3.3372 3.8068 3.0341 3.4676 0.0000
C 24 2.5282 6.5733 3.9158 5.1421 3.7935 0.0000
C 25 2.1761 7.6882 5.1493 6.3540 4.5462 1.2640
C 25
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C 25 0.0000
ATOMIC CHARGES
C 1 0.0669862623
N 2 -0.2749273735
C 3 0.1800143041
C 4 0.0619648504
C 5 0.0756382875
C 6 0.0583186693
C 7 0.0221426886
C 8 0.0720280552
C 9 0.2095453095
O 10 -0.4483538546
C 11 0.3367757204
C 12 0.0492439261
O 13 -0.4468032614
C 14 0.3446793071
C 15 0.0355838651
C 16 0.2150046877
C 17 0.0430764456
H 18 0.0511025436
O 19 -0.2452636830
O 20 -0.2473881471
O 21 -0.2142667668
C 22 0.0445346941
C 23 0.0034474128
C 24 -0.0236563012
C 25 0.0305723583
BOND ANGLES
6 1 2 C3 C3 N3 120.255
1 2 5 C3 N3 C3 90.000
1 2 8 C3 N3 C3 90.000
3 1 2 C3 C3 N3 120.605
1 2 5 C3 N3 C3 90.000
1 2 8 C3 N3 C3 90.000
18 1 2 HC C3 N3 179.974
1 2 5 C3 N3 C3 90.000
1 2 8 C3 N3 C3 90.000
2 1 6 N3 C3 C3 120.255
1 6 7 C3 C3 C3 119.140
1 6 9 C3 C3 C3 120.255
3 1 6 C3 C3 C3 119.140
1 6 7 C3 C3 C3 119.140
1 6 9 C3 C3 C3 120.255
18 1 6 HC C3 C3 59.745
1 6 7 C3 C3 C3 119.140
1 6 9 C3 C3 C3 120.255
2 1 3 N3 C3 C3 120.605
1 3 4 C3 C3 C3 118.791
1 3 10 C3 C3 O3 120.605
6 1 3 C3 C3 C3 119.140
1 3 4 C3 C3 C3 118.791
1 3 10 C3 C3 O3 120.605
18 1 3 HC C3 C3 59.395
1 3 4 C3 C3 C3 118.791
1 3 10 C3 C3 O3 120.605
2 1 18 N3 C3 HC 179.974
6 1 18 C3 C3 HC 59.745
3 1 18 C3 C3 HC 59.395
8 2 5 C3 N3 C3 179.974
5 2 8 C3 N3 C3 179.974
10 3 4 O3 C3 C3 120.605
3 4 5 C3 C3 C3 120.605
4 3 10 C3 C3 O3 120.605
3 10 11 C3 O3 C2 119.703
9 6 7 C3 C3 C3 120.605
6 7 8 C3 C3 C3 120.605
7 6 9 C3 C3 C3 120.605
6 9 13 C3 C3 O3 120.608
19 11 12 O2 C2 C2 119.360
11 12 15 C2 C2 C3 120.605
11 12 24 C2 C2 C2 120.255
12 11 19 C2 C2 O2 119.360
24 12 15 C2 C2 C3 119.140
12 15 17 C2 C3 C3 118.791
15 12 24 C3 C2 C2 119.140
12 24 25 C2 C2 C3 119.140
20 14 16 O2 C2 C3 120.945
14 16 17 C2 C3 C3 120.046
14 16 21 C2 C3 O3 149.402
14 16 22 C2 C3 C3 89.094
16 14 20 C3 C2 O2 120.945
21 16 17 O3 C3 C3 90.552
16 17 23 C3 C3 C3 120.255
22 16 17 C3 C3 C3 150.860
16 17 23 C3 C3 C3 120.255
17 16 21 C3 C3 O3 90.552
22 16 21 C3 C3 O3 60.307
17 16 22 C3 C3 C3 150.860
21 16 22 O3 C3 C3 60.307
TORSION ANGLES
6 1 2 5 179.974
6 1 2 8 0.026
3 1 2 5 0.026
3 1 2 8 179.974
18 1 2 5 180.000
18 1 2 8 180.000
2 1 6 7 0.026
2 1 6 9 179.974
3 1 6 7 179.974
3 1 6 9 0.026
18 1 6 7 179.974
18 1 6 9 0.026
2 1 3 4 0.026
2 1 3 10 179.974
6 1 3 4 179.974
6 1 3 10 0.026
18 1 3 4 179.974
18 1 3 10 0.026
1 2 5 4 0.026
8 2 5 4 180.000
1 2 8 7 0.026
5 2 8 7 180.000
1 3 4 5 0.026
10 3 4 5 179.974
1 3 10 11 179.974
4 3 10 11 0.026
3 4 5 2 0.026
1 6 7 8 0.026
9 6 7 8 179.974
1 6 9 13 179.974
7 6 9 13 0.026
6 7 8 2 0.026
6 9 13 14 179.974
3 10 11 12 179.974
3 10 11 19 0.026
10 11 12 15 0.026
10 11 12 24 179.974
19 11 12 15 179.974
19 11 12 24 0.026
11 12 15 17 0.026
24 12 15 17 179.974
11 12 24 25 0.026
15 12 24 25 179.974
9 13 14 16 0.026
9 13 14 20 179.974
13 14 16 17 0.026
13 14 16 21 179.974
13 14 16 22 179.974
20 14 16 17 179.974
20 14 16 21 0.026
20 14 16 22 0.026
12 15 17 16 179.974
12 15 17 23 0.026
14 16 17 15 179.974
14 16 17 23 0.026
21 16 17 15 0.026
21 16 17 23 179.974
22 16 17 15 0.026
22 16 17 23 179.974
CHIRAL ATOMS
C 1 is chiral: clockwise
N 2 is chiral: counterclockwise
C 3 is chiral: clockwise
C 6 is chiral: counterclockwise
C 16 is chiral: clockwise
C 17 is chiral: clockwise
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