3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-3.2560 -0.8867 0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 1.5749 0.9582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 1.5655 -1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3816 0.4440 -1.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 -1.1862 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 0.7051 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5771 -0.6535 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0971 -0.7626 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8522 0.5361 0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6716 0.7667 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -0.2551 -1.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4886 0.7730 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7346 1.9059 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 0.1715 0.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2971 -1.8741 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 1.8134 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 -1.6638 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 0.5274 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7419 -1.9957 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -1.0014 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9973 -0.8927 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -1.7852 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 1.1783 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 1.4558 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 1.0698 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -1.4866 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 -2.5829 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2788 2.5392 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 -0.6933 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 0.5597 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 1.7650 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 0.5287 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -0.1902 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 1.8201 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4191 0.2408 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 2.8376 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 1.9927 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -2.7772 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.1093 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 2.7043 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 1.8556 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -2.4308 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -1.8417 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -2.3006 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -2.8646 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 -0.1189 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -1.2875 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -1.8233 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0236 -0.8430 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -1.4059 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 -1.3457 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 -2.7597 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 2.4883 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 1.4871 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 1.1153 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 2.1004 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3442 -2.1674 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 -3.0551 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 -3.3388 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 3.4584 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 2.1278 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 2.7699 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4S,5R,9S,10R,13R,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
4.2 InChl
InChI=1S/C23H34O5/c1-15(25)28-23(19(26)27-4)13-22-11-8-17-20(2,14-24)9-5-10-21(17,3)18(22)7-6-16(23)12-22/h14,16-18H,5-13H2,1-4H3/t16-,17-,18+,20+,21-,22+,23+/m1/s1
4.3 InChlKey
GBAYHCBQSSWKTG-GPVMAXDSSA-N
4.4 Canonical SMILES
CC(=O)O[C@]1(C[C@@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@@H]1C3)C)(C)C=O)C(=O)OC
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
