3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
2.8395 -0.2286 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 -0.8156 -2.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7136 -0.1321 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 0.0408 1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 0.3228 -0.2003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5520 1.0884 0.7280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0962 0.7420 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2789 -0.6872 -0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8970 0.6487 0.2454 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0546 2.0972 -0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2076 -1.1932 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 2.6211 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -1.6232 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 -1.3155 -0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7832 0.7927 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2493 2.9902 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 0.9734 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 1.8025 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 1.9799 -1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -1.1536 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 0.2791 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5016 2.5634 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 -2.8115 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -0.6841 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 -0.4459 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -1.3827 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 -0.9580 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 -2.5356 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7439 -2.9756 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 0.7208 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -0.5615 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 0.5669 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -1.7126 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 -1.5837 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 3.0560 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 3.1371 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3070 -2.6535 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 -1.6575 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 1.8187 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 0.1917 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3394 4.0461 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 2.9061 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1796 0.7189 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 1.5909 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 1.8808 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 2.7926 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 2.6440 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7224 -1.7952 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -1.4958 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 0.9438 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5863 0.3063 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 2.5307 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 3.6016 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 1.9687 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 -3.4406 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 -3.0164 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 -3.1573 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7864 -0.4109 -2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 -0.8510 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8720 0.0027 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -1.6879 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 -3.2315 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5740 -2.8815 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -4.0310 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 -2.4292 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 58 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 59 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
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,5R,9S,10S,13R,16S)-5,9,13-trimethyl-16-[(Z)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O4/c1-6-16(2)19(26)29-20-22(3)12-8-18-23(4)10-7-11-24(5,21(27)28)17(23)9-13-25(18,20)15-14-22/h6,14-15,17-18,20H,7-13H2,1-5H3,(H,27,28)/b16-6-/t17-,18+,20+,22-,23-,24-,25-/m1/s1
4.3 InChlKey
XAGOABKVVNRUKC-VGMWDPCXSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@]2(CC[C@@H]3[C@@]1(CC[C@@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)C=C2)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
