3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
1.8858 0.3582 2.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.9803 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 0.5169 -0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 -2.2043 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 0.7108 -1.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -1.4012 -1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -3.7234 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 2.2628 -0.0056 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0873 1.1952 0.5886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0638 -0.9146 1.9617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4063 -0.9656 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 0.5264 1.9734 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4985 1.9238 0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3506 -0.6319 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 2.5109 -1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 0.6071 -0.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9125 -1.9884 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 1.8045 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 -2.2939 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8959 2.8855 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 3.6142 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -1.3810 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 1.9795 -1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2987 -0.1246 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -2.3946 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -1.3366 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 2.2955 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 -0.5420 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 -2.9777 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5277 -0.5082 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 -2.7835 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 0.3629 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -1.2379 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0965 1.2239 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 2.0146 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 3.3055 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 1.6069 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 0.7262 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -2.9235 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 -1.6891 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 -3.3277 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 2.8572 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 3.9228 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 3.4994 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 4.0077 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 4.4073 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 2.4387 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 -0.5979 3.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9364 0.8804 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -0.0533 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -3.1643 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -2.7437 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -2.3859 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 0.1446 3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3839 3.6895 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -0.8610 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -2.3585 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 -0.8123 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 2.7487 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 2.3184 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 0.4712 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.4185 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 -0.5936 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 -1.3525 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3428 -1.7949 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 -2.9002 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 -3.5446 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 54 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 16 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 23 1 0 0 0 0
5 61 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 27 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 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
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,5S,8R,9R,10R,13S)-10-acetyloxy-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
4.2 InChl
InChI=1S/C24H36O7/c1-11-16(27)8-9-24(7)18(11)20(28)15-10-17(30-13(3)25)12(2)19(23(15,5)6)21(22(24)29)31-14(4)26/h15-18,20-22,27-29H,1,8-10H2,2-7H3/t15?,16-,17-,18-,20+,21+,22-,24+/m0/s1
4.3 InChlKey
QBIXMFOVMVUJGG-RVWGGKSYSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)O)C)O)OC(=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
