các loại phổ cơ bản trong hóa học

1

Supporting Information
Rec. Nat. Prod. 7:4 (2013) 302-306
Ixorene, a new Dammarane Triterpene from the Leaves of Ixora
coccinea Linn.

Ambreen Ikram
1
, Muhammad Ali Versiani
1,*
, Shumaila Shamshad
1
,
Salman Khalid Ahmed
1
, Syed Tahir Ali
1
and Shaheen Faizi
2

1
Department of Chemistry, Federal Urdu University of Arts, Sciences and Technology,
Gulshan-e Iqbal, Science Campus, Karachi-75300, Pakistan
2
International Center for Chemical and Biological Sciences, HEJ Research Institute of
Chemistry, University of Karachi, Karachi-75270, Pakistan

Table of Contents
Page

S1: EI-MS Spectrum of Compound 1 (ixorene)
2
S2: HREI-MS Spectrum of Compound 1 (ixorene)
3
S3:
1
H-NMR (500 MHz, CDCl
3
) Spectrum of Compound 1 (ixorene)
4
S4: Expansion of
1
H-NMR Spectrum of Compound 1 (ixorene) (From 4.5 to 5.4 ppm)
5
S5: Expansion of
1
H-NMR Spectrum of Compound 1 (ixorene)
6
S6:
13
C-NMR (125 MHz, CDCl
3
) Spectrum of Compound 1 (ixorene)
7
S7: DEPT -135 Spectrum of Compound 1(ixorene) (From 50 to 120 ppm)
8
S8: DEPT -90 Spectrum of Compound 1 (ixorene) (From 50 to 120 ppm)
9
S9: COSY Spectrum of Compound 1 (ixorene)
10

S10: HSQC (500 MHz) Spectrum of Compound 1 (ixorene) (From 50 to 125 ppm)
11
S11: HMBC Spectrum of Compound 1 (ixorene)
12

2





S1: EI-MS Spectrum of Compound 1 (ixorene)








3


S2: HREI-MS Spectrum of Compound 1 (ixorene)


4

S3:
1
H-NMR (500 MHz, CDCl
3
) Spectrum of Compound 1 (ixorene)
17β-dammara-12,20-diene-3β-ol (I). Yellow solid, []
D
24
: +57.6 (c 0.0052, CDCl
3
)
1
H-NMR (CDCl
3
, 500 MHz), δ: δ: 5.39 (1H,td, H-12), 4.69 (1H, d, H-21a), 4.54 (1H, d, H-21b), 3.16
(1H, dd, H-3), 2.35 (1H, m, H-17), 1.01 (6H, s, H-19/H-30), 0.94 (3H, s, H-28), 0.92 (3H, s, H-18),
0.85 (3H, d, H-26), 0.82 (3H, d, H-27), 0.75 (3H, s, H-29).
13
C-NMR (CDCl
3
, 125 MHz), δ: 150.97
(C-20), 140.31 (C-13), 123.15 (C-12), 109.31 (C-21), 79.03 (C-3), 48.01 (C-17), 27.99 (C- 28), 22.70
(C-26), 19.75(C-27), 18.02 (C-29), 16.01 (C-30), 14.57 (C-18), 15.37 (C-19).
UV λ
max
(MeOH) nm (log
10
Ɛ): 230(4.0), 244(4.1). IR v

max
(KBr) cm
–1
: 3406, 2927, 2857, 1675, 1550,
1463, 1380, 915. HR EIMS m/z (rel. intensity, %): 426.3864 (M
+
, calcd. for C
30
H
50
O, 426.3862, 8),
408.3780 (M
+
, -H
2
O, calcd. for C
30
H
48
, 408.3756, 61), 394.3582 (M
+
–CH
3,
-OH, calcd. for C
29
H
46
,
394.3600, 10), 207.1774 (calcd. for C
14

H
23
O, 207.1749, 90), 190.1775 (calcd. for , C
14
H
22
, 190.1772,
32), 189.1657 (calcd. for C
14
H
21
, 189.1643, 100). EIMS m/z (rel. intensity, %): 426 (M+, C
30
H
50
O,
79), 218 (C
16
H
26
, 58), 207 (C
14
H
23
O, 90), 189 (C
14
H
21
, 100), 147 (C
11

H
15
, 36), 133 (C
10
H
13
, 32), 107
(C
8
H
11
, 51), 71(C
5
H
11
,10).



5

S4: Expansion of
1
H-NMR Spectrum of Compound 1 (ixorene) (From 4.5 to 5.4 ppm)







6





S5: Expansion of
1
H-NMR Spectrum of Compound 1 (ixorene)


7

S6:
13
C-NMR (125 MHz, CDCl
3
) Spectrum of Compound 1 (ixorene)






8




HO
1
2
3
4
5
6
7
8
9
10
11
12

13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
29
30
28
H
A
B
D
5
C-12
C-3
C-21

S7: DEPT -135 Spectrum of Compound 1 (ixorene) (From 50 to 120 ppm)

9

S8: DEPT -90 Spectrum of Compound 1 (ixorene) (From 50 to 120 ppm)


10




S9: COSY Spectrum of Compound 1 (ixorene)










11


H-3/C-3
H-21a, H-21b /C-21
H-12/C-12

S10: HSQC (500 MHz) Spectrum of Compound 1 (ixorene) (From 50 to 125 ppm)

12




S11: HMBC Spectrum of Compound 1 (ixorene)