3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
2.5700 2.9536 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 1.9945 1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7649 2.2331 0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -3.2640 0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 -2.1219 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4210 -2.6241 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 0.3976 -0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6962 1.6828 -0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5712 1.0734 -0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5806 0.1321 -1.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3876 2.2104 0.7445 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0177 2.7653 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 1.2331 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -0.6500 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 -0.2385 -1.2224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5670 -1.0521 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 0.6004 0.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8615 0.0655 0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0170 -0.2816 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 2.3218 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -1.7017 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 1.7679 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -1.1414 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 1.3253 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5684 1.9891 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8066 0.6906 -2.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -0.2649 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 -2.2131 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7378 -2.2981 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0563 -0.7620 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -1.6664 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8751 -0.8949 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 -0.6803 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -1.2809 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3355 -0.1653 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0644 -2.1354 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 1.4570 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.5783 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 1.8958 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 2.8540 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 3.7672 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -1.5484 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 -0.2842 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -1.6350 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 -1.7377 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 0.1204 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8853 0.3584 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 0.4138 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7449 -1.0494 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 -0.7768 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 2.8394 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 3.0797 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 1.6045 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 -2.3908 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 -1.7886 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 2.5694 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 1.7496 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8846 0.5088 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 0.5195 -3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9858 -1.0773 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 0.3177 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9289 -3.2183 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 -1.5756 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3339 -1.6350 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9864 -0.3424 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 -0.0351 2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0122 -2.4255 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 -2.1557 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -0.8681 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 -1.5638 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2345 -0.0088 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3256 -0.5378 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 0.5803 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 0.3493 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4581 -3.0201 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2055 -1.5697 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0509 -2.5030 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4667 -2.1146 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 29 2 0 0 0 0
5 6 1 0 0 0 0
5 34 1 0 0 0 0
6 78 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 2 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 27 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 28 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 33 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S,7R,8S,9S,12S,13R,18S)-7-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
4.2 InChl
InChI=1S/C30H42O6/c1-26(2,36-34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21,23-24,34H,9-11,13-14,16H2,1-7H3/b12-8+/t17-,18-,21+,23-,24-,28-,29+,30-/m1/s1
4.3 InChlKey
JOMWQAFTYLTZSF-INCJBYGCSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C([C@H]1C(=O)C=C3[C@H]2CC[C@@]4([C@@]3(C[C@H]5[C@H]4[C@H](C(=O)O5)C/C=C/C(C)(C)OO)C)C)(C)C
4.5 lsomeric SMILES
-
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
