3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 78 0 0 0 0 0 0 0999 V2000
-13.7039 0.4327 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2297 0.6466 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5502 -0.0460 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3611 -1.5288 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0372 0.2021 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3492 -1.7333 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1134 -0.8619 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4932 2.1690 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 0.2956 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 0.9830 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0197 -1.3322 2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.4338 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3204 1.1438 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3794 2.6461 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 0.4164 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 0.9000 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 0.0765 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 0.4617 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0439 1.9321 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 -0.5148 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -0.3690 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -1.4167 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -1.3249 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 -2.3307 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6285 -2.0773 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 -3.7876 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2874 -1.0538 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4881 0.1370 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7111 -0.8428 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8424 1.1789 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9263 0.2587 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7313 1.2152 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1931 1.2898 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0210 2.4009 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3252 0.0905 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9368 0.4248 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3171 -1.9842 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0280 -2.0431 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8327 -1.5325 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0567 -2.7907 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5663 2.4922 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7099 2.7604 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4343 2.4362 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7999 0.5337 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7127 -0.7678 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0850 0.8609 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9341 2.0599 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4571 -2.1564 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 -0.5377 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4601 -1.7048 3.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5015 -0.6503 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8327 3.0871 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4022 3.1182 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9727 2.9359 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 -0.6671 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 1.9684 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 -0.9932 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 2.1563 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 2.4867 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 2.3359 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -1.5469 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.6260 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 -2.4086 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -0.3072 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1715 -2.7980 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4170 -4.1993 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -3.9811 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1417 -4.3563 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 -0.3669 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1985 -1.5833 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3091 1.1676 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9827 2.1763 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7721 1.0795 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3493 -0.5120 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3521 2.0024 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4052 3.0683 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7997 1.9703 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4711 2.9834 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 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 35 1 0 0 0 0
3 36 1 0 0 0 0
4 6 1 0 0 0 0
4 37 1 0 0 0 0
4 38 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 39 1 0 0 0 0
6 40 1 0 0 0 0
7 11 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 12 2 0 0 0 0
10 47 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 16 1 0 0 0 0
15 55 1 0 0 0 0
16 17 2 0 0 0 0
16 56 1 0 0 0 0
17 18 1 0 0 0 0
17 57 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 21 1 0 0 0 0
20 61 1 0 0 0 0
21 22 2 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 63 1 0 0 0 0
23 24 2 0 0 0 0
23 64 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 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
4.2 InChl
InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+
4.3 InChlKey
PRDJTOVRIHGKNU-ZWERVMMHSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C)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=C/C(=O)C)/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
7. 相关靶点
8. 相关疾病
