3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-0.8792 -0.0776 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -4.6163 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 1.1598 1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 -1.1077 0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8772 -0.7807 0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3748 0.6094 -0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4206 1.7121 0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8530 -3.1986 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7468 -2.0025 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 0.0994 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0149 -2.3117 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0887 -1.6316 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 -3.5425 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9571 1.4430 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 3.1999 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -2.7926 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8150 0.8717 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 0.6128 -1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 3.3321 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 2.3014 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -4.0437 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 3.7436 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 4.1313 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 0.5088 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 0.2188 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2665 0.6902 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 0.4615 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8302 0.0904 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7256 0.6164 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 -0.1260 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0179 0.4001 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2164 0.0289 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 -0.6919 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 1.5586 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 -4.0676 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -2.2598 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 -1.7895 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 0.1678 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 -2.0014 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0503 -2.5628 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -0.8454 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -1.9928 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 2.2276 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 1.4881 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4490 -3.6419 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -2.4993 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 0.1813 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 0.6649 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 0.8411 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -0.3421 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 1.3417 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 3.2273 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7371 4.3378 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 2.4132 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 2.5017 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 -4.9055 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 -4.3879 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 -3.2717 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 3.6084 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 4.8198 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 3.2844 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 3.7642 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 4.2262 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4600 5.1437 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 -4.8143 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.3920 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2031 1.2769 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 -0.0223 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 0.9042 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2781 -0.4105 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8698 0.5206 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2227 -0.1386 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 65 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,9R,10S,12S,13R)-13-hydroxy-5,5,9,13-tetramethyl-2-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C29H40O3/c1-26(2)14-8-15-27(3)22(26)18-24(32-25(30)12-11-20-9-6-5-7-10-20)29-16-13-21(17-23(27)29)28(4,31)19-29/h5-7,9-12,21-24,31H,8,13-19H2,1-4H3/b12-11+/t21-,22+,23-,24+,27+,28+,29+/m0/s1
4.3 InChlKey
MEPUSQCBPSPYRT-AYYRDFQLSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C34C2CC(CC3)C(C4)(C)O)OC(=O)C=CC5=CC=CC=C5)C)C
4.5 lsomeric SMILES
C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)[C@](C4)(C)O)OC(=O)/C=C/C5=CC=CC=C5)(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
