3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-0.0318 -0.5534 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 1.5934 2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 -2.6519 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 -1.5912 -1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2785 -0.3571 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7744 -3.1152 -1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5729 -0.2414 -3.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1222 3.3281 0.6233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1460 3.1131 1.4426 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1855 3.9116 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 2.0453 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8618 1.7632 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2306 0.0553 1.6133 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1314 0.5937 2.2246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1901 -0.8180 0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1034 1.2519 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 5.3927 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 3.2593 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 1.8448 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 -0.9153 2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 -0.7260 -0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0780 -2.2766 0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0076 0.9938 3.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 0.5881 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -2.1844 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 0.4003 -2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3435 -3.3943 2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -2.7825 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 -2.4471 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -0.6119 -2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3806 -1.4208 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 -2.4977 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 -2.1829 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -2.2303 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2832 -1.9158 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8537 -0.7078 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 0.5920 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6675 1.7981 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9272 3.0970 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8755 3.9939 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 3.6422 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 1.5249 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 1.9465 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 1.4083 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -0.2474 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 5.6548 0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 5.8436 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 5.8514 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5810 3.8173 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 2.2228 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 3.3283 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 2.7136 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -0.6259 3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3196 -1.1841 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 -3.0264 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 1.3880 4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 0.1321 4.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 1.7608 3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -0.4890 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.3667 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -0.1151 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5216 -4.0758 3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8526 -3.1384 3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -3.9228 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 -2.4707 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -2.1644 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2611 -1.6189 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9326 -2.3760 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6942 -0.8630 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 -2.7830 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 -1.8972 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6825 -2.5175 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3742 -1.7420 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8982 -2.7954 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9025 -0.5764 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8511 -0.9144 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 0.4770 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 0.7967 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 1.9248 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6465 1.6039 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 3.0208 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3831 3.9224 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9611 3.3430 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 65 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
17 46 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 24 2 0 0 0 0
19 52 1 0 0 0 0
20 25 2 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
29 32 2 0 0 0 0
29 66 1 0 0 0 0
30 31 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 1 0 0 0 0
32 70 1 0 0 0 0
33 34 2 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 37 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 39 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
4.2 InChl
InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1
4.3 InChlKey
SYXKKJDQNXPUSI-HDJUQUQRSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
4.5 lsomeric SMILES
CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)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
