3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 71 0 0 0 0 0 0 0999 V2000
14.0179 0.3986 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1497 -0.0929 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3675 0.8526 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9683 2.3170 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9402 0.3589 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9827 2.6124 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8890 1.5770 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7527 -0.1080 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 -1.5072 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8493 -0.5970 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7752 2.0785 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 -0.2437 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4003 -1.1398 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 -2.6097 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 -0.6053 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -1.2915 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6956 -0.6799 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -1.3150 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 -2.8098 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -0.5310 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -0.9370 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -0.0654 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -0.4714 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 0.2988 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 -0.2154 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4444 1.7868 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1166 0.5080 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4517 -0.0521 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6365 0.5766 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7351 2.0681 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9295 -0.1612 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8567 0.6456 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1230 0.6651 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5256 2.5749 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8555 2.9503 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 3.5955 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5291 2.6907 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9764 -0.8557 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3621 0.8612 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6113 -0.3552 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8058 -1.5874 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9388 -2.2914 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5931 -1.7408 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1219 -1.6318 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 2.6988 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2323 1.2814 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 2.7018 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 0.7924 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 -3.0101 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 -3.2246 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 -2.7700 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 0.4737 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.3664 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 0.4023 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -3.0837 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 -3.2244 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 -3.3197 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 0.5404 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -1.9887 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 0.9795 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -1.5419 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0706 -1.2932 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 2.0965 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 2.3332 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4212 2.1575 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0444 1.5796 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4749 -1.1369 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8312 2.6080 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9774 2.3359 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5305 2.4581 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8479 -1.2556 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 6 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 11 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 12 2 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
16 17 2 0 0 0 0
16 53 1 0 0 0 0
17 18 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
21 22 2 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
23 24 2 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
28 29 2 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
4.2 InChl
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
4.3 InChlKey
DFMMVLFMMAQXHZ-DOKBYWHISA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 香橼 |
Citri Fructus |
- |
7. 相关靶点
8. 相关疾病
