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
-0.2957 -0.5651 0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -0.5003 -1.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -0.5778 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 2.1907 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3831 3.7761 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 0.7190 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9060 5.5929 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -2.0708 1.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4097 -3.3089 0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7866 -3.1083 2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -0.8303 0.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9318 -3.2388 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.9375 -1.1993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5797 -2.4976 -1.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9151 0.0591 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2694 -0.7121 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -2.7463 2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -3.9301 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 0.5390 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 -0.3943 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 1.4400 0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1992 0.3938 -1.4428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2380 -3.2755 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 1.5530 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 0.3106 -2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 2.9543 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0264 0.9325 -3.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -0.2840 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -1.4008 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 5.0880 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 5.8352 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4852 -1.3550 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 -2.4112 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6524 -2.3751 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 -1.2392 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7898 -0.1104 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2580 1.0381 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 2.1575 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4544 3.2896 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2286 -2.0029 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 -4.0499 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -0.9796 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -4.2817 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -2.8393 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4966 -2.6306 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -2.3835 3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 -1.9853 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 -3.6477 3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4170 -4.8515 3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -3.3752 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6292 -4.2167 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 0.7063 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -0.5929 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 2.0048 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 1.4058 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -3.1208 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -4.3514 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 -2.9774 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -0.1473 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 2.9649 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 3.3494 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 0.5183 -4.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 0.7570 -4.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 2.0143 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4634 1.8034 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0202 -2.2424 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 5.3969 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0605 6.8793 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 5.8058 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7171 -0.4848 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -3.2693 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 -3.1991 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 -0.8441 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7972 -1.6511 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6552 -0.5197 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1114 0.2925 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9382 0.6413 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3936 1.4555 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8208 1.7403 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2807 2.5685 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6195 3.7560 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1713 2.9212 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9490 4.0591 0.8063 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,4Z)-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-IFEMBOOLSA-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
