3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-0.6570 0.0847 -0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 -1.2269 1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 -0.2994 1.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 -2.5449 -1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -0.9278 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 0.9961 -0.8832 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1994 2.1597 -0.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6181 2.3754 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 -0.1232 -0.9361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7359 2.2130 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 -0.3602 1.0950 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2910 1.1817 1.4723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1904 -0.9255 0.1171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6488 -0.6557 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 2.6121 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8957 3.1548 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8554 -1.3339 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0705 -1.2493 2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6238 -2.1944 -0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0614 -1.3767 1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0900 1.4805 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -2.2520 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8431 -1.7831 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 -3.5022 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 -2.6541 3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 -0.1950 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 0.9720 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 1.2930 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 2.4201 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8465 2.7503 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 1.9911 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3434 0.8183 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9963 0.0574 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8778 -1.1057 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5493 -1.8503 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 0.6537 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 2.5529 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8623 0.3325 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 2.1446 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 3.2237 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 1.4369 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 2.4147 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 3.6573 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 1.9875 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6254 2.9783 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 4.2289 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3623 2.8674 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 -1.4601 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -1.4015 3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -3.0345 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -2.2364 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 1.1494 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 2.5547 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 0.9910 3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 -0.0860 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -3.5395 -3.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -3.5576 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 -4.3917 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -2.1890 3.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -3.6239 2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 -2.8342 4.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 -1.8757 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 1.5491 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 0.6752 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 3.0204 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 3.6018 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0972 2.6987 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 1.6552 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 0.1157 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1284 1.1929 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6022 0.7549 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 -0.3265 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2707 -1.8139 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6525 -0.7267 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1959 -1.1803 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8038 -2.2754 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1640 -2.6685 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 55 1 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 62 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 2 0 0 0 0
17 48 1 0 0 0 0
18 23 2 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 69 1 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
33 72 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 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)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z)-deca-2,4-dienoate
4.2 InChl
InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/m1/s1
4.3 InChlKey
JZIBSDBSLIKLEM-SPXYNGGESA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)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)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
