3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-0.8696 -0.0364 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -3.9204 1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 1.2148 1.7170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -1.0883 -0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8472 -0.8168 0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4262 0.5512 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4806 1.7043 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7583 -3.2231 -0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6826 -2.0721 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 0.1438 0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9105 -2.2907 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -1.5830 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 -3.5494 0.5768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0155 1.4566 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 3.1638 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -2.7475 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8504 0.7518 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 0.5587 -1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5385 3.2316 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 2.1797 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -4.7448 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 3.7432 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 4.1048 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 0.5561 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 0.2616 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 0.7375 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6199 0.5053 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8303 0.1239 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7061 0.6668 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1269 -0.0959 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0026 0.4470 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2130 0.0657 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -0.7293 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 1.6222 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -4.0985 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2668 -2.3785 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -1.8767 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5080 0.2273 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 -2.0124 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -2.4982 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1874 -0.7871 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -1.9317 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 2.2755 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8913 1.4648 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -3.5640 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 -2.4276 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 0.4245 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 0.1073 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 0.6784 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 -0.3514 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2182 1.3748 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8789 4.2256 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 3.1081 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 2.3237 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 2.3134 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -5.6265 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 -4.5421 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -5.0201 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3758 3.8599 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 4.7374 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 3.1178 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 3.7992 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 4.1141 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 5.1379 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -4.0976 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 -0.3560 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 1.3312 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 0.0058 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5610 0.9624 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2917 -0.3883 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8485 0.5726 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2227 -0.1044 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 65 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 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 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 2 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,9R,10S,12S,13S)-13-hydroxy-5,5,9,13-tetramethyl-2-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C29H40O3/c1-26(2)14-8-15-27(3)22(26)18-24(32-25(30)12-11-20-9-6-5-7-10-20)29-16-13-21(17-23(27)29)28(4,31)19-29/h5-7,9-12,21-24,31H,8,13-19H2,1-4H3/b12-11+/t21-,22+,23-,24+,27+,28-,29+/m0/s1
4.3 InChlKey
MEPUSQCBPSPYRT-LNNCMZRWSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C34C2CC(CC3)C(C4)(C)O)OC(=O)C=CC5=CC=CC=C5)C)C
4.5 lsomeric SMILES
C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)[C@@](C4)(C)O)OC(=O)/C=C/C5=CC=CC=C5)(C)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
