3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-3.3452 1.4055 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 1.8989 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -1.4164 -1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -1.4558 1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 1.5357 0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 3.7884 -0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 -2.2381 -3.8542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4038 -1.9809 2.7323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.6616 1.6848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3535 -1.8157 0.8311 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2259 -2.2687 -1.6821 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8427 -0.9017 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -2.6187 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9625 0.3612 0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9075 0.1513 -1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.1365 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 1.0771 -0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8040 -2.4209 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 -2.6772 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 -0.7269 3.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -1.1205 -2.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9551 -1.2935 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -1.9137 2.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5824 0.1139 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -0.8987 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 -0.6868 -3.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 1.1993 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 -3.9732 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 1.8897 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 3.2402 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 -1.9740 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 -1.3253 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 2.9582 2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3429 3.9713 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -2.2270 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -0.2370 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7416 0.0905 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 1.1583 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 1.6223 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6228 1.7051 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 2.6331 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3065 2.7158 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 3.1798 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 -1.3394 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8370 -3.0504 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 -3.6768 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -2.6102 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -0.1851 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 0.8980 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 0.6781 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 1.7014 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 -2.8331 -3.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2542 -3.1940 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 -0.0866 3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -1.0892 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -0.8667 -3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 -1.8172 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 -0.5283 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -2.0146 3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 -2.5711 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8058 0.0904 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -1.5707 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -1.2686 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -0.6219 -4.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -1.5061 -4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 0.2467 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 1.0049 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 2.1893 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 1.2549 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0252 -4.4888 2.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 -4.5589 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7777 2.5386 3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 3.3517 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 3.7766 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 3.6032 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 5.0378 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 3.8419 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -1.2833 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 -2.8846 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -2.7318 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 0.2678 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3207 -0.4350 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 1.2159 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0072 1.3567 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3048 2.9921 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2089 3.1418 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3642 3.9662 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 24 2 0 0 0 0
16 20 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 37 2 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 83 1 0 0 0 0
40 42 2 0 0 0 0
40 84 1 0 0 0 0
41 43 2 0 0 0 0
41 85 1 0 0 0 0
42 43 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C35H44O8/c1-20-27-18-26-19-29(40-22(3)36)21(2)31(34(26,6)7)32(41-23(4)37)33(42-24(5)38)35(27,8)17-16-28(20)43-30(39)15-14-25-12-10-9-11-13-25/h9-15,26-29,32-33H,1,16-19H2,2-8H3/b15-14+/t26-,27-,28+,29+,32-,33+,35-/m1/s1
4.3 InChlKey
RIVHKUMNQRHVLQ-WPPRULKUSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(CCC(C(=C)C3CC(C2(C)C)CC1OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)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
