3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.9023 0.1702 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 2.0616 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 3.3801 -0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 -2.0385 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7590 0.3673 -0.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7960 -0.5039 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3787 0.1368 0.8119 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8377 0.6491 -0.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1412 0.5510 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 1.7241 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6418 -0.8907 0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7360 1.7182 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -1.0502 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 -0.4748 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3088 0.9951 -0.6272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4304 -0.9836 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 -1.6537 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 -1.3815 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 1.2313 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 -0.1711 -0.0322 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0430 -0.5976 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 1.2276 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 2.2846 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -2.4448 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 -0.8664 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -0.3223 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1935 -1.1488 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6042 -0.7273 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9439 0.4850 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5997 -1.5405 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2792 0.8841 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9349 -1.1415 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2747 0.0708 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 -1.4101 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9324 -0.2256 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0864 1.0303 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8045 1.1689 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 2.1621 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 2.4330 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7255 -0.9432 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 2.7352 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 1.5468 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -1.8140 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -0.2466 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 0.1572 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -1.0249 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 -1.2855 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -1.8809 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4986 -1.6378 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 -2.7110 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 1.7139 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 2.0215 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 0.8068 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3824 -1.0259 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -1.4712 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 0.1443 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 0.3427 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 2.0757 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 1.4495 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5258 -3.0508 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 -2.7278 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 2.8861 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2432 0.7469 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 -2.2108 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2056 1.1406 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3534 -2.4881 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5449 1.8257 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7102 -1.7745 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3145 0.3809 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 62 1 0 0 0 0
3 23 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 10 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 2 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 33 2 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
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-14-methylidene-6-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C29H36O4/c1-19-17-29-16-13-22-27(2,23(29)11-10-21(19)18-29)15-14-24(28(22,3)26(31)32)33-25(30)12-9-20-7-5-4-6-8-20/h4-9,12,21-24H,1,10-11,13-18H2,2-3H3,(H,31,32)/b12-9+/t21-,22+,23+,24-,27-,28+,29-/m1/s1
4.3 InChlKey
BJQOPHXIKHSJOP-OLJRGKMISA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O)OC(=O)C=CC5=CC=CC=C5
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O)OC(=O)/C=C/C5=CC=CC=C5
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
