3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
0.5635 -2.6899 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 0.9108 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 1.1727 1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6329 3.0933 1.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 -3.2797 2.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 2.7513 -1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 -0.5335 -0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6668 -0.9500 -1.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1166 -1.1659 -0.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4862 -0.0452 0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3010 -1.7279 0.4366 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0234 0.4198 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -2.3141 -0.8203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6619 0.1279 -0.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2207 -2.0504 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 0.1496 1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 1.3079 -0.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1999 -1.2039 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -3.0067 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 -1.0605 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -2.5476 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.0500 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 0.1486 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 2.3494 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 1.9795 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -1.0120 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -3.4100 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 2.2148 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 -4.3925 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 2.8997 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 2.3482 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 3.9551 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 4.5114 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 -0.0650 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 -0.4915 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -1.3228 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 1.4425 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 0.4148 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -3.0139 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 0.6971 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 -2.6531 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -1.5342 -3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -0.7442 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 0.9602 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 -1.8783 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1297 -1.6289 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -3.8302 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -3.4681 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -2.5957 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -3.3687 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2889 -2.7626 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 1.9971 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 0.5828 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 0.6040 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 0.0119 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 3.1995 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 2.7817 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 1.9438 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -1.9132 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -0.0700 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 1.5891 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -5.0752 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -4.9770 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -3.8582 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 2.3168 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9361 1.3335 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 2.9639 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 4.4782 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 5.4640 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 4.7022 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 3.8488 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 23 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
19 48 1 0 0 0 0
20 26 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 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
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,5R,9S,10S,13S,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C27H38O6/c1-7-15(2)23(29)33-21-16(3)18-9-10-20-25(5)12-8-13-26(6,24(30)31)19(25)11-14-27(20,21)22(18)32-17(4)28/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31)/b15-7-/t18-,19+,20-,21-,22-,25+,26+,27+/m0/s1
4.3 InChlKey
ALSZHZPQTCVXIR-FSZBPUCOSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1([C@H]2OC(=O)C)CC[C@@H]4[C@]3(CCC[C@@]4(C)C(=O)O)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
