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
4.7799 -1.8968 -0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -2.9233 0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 1.4402 2.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -0.8957 1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.5610 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8068 -1.0171 1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5208 -2.0234 -1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 3.0538 -2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -0.9169 -0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7533 -1.1971 -1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 -2.3618 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 0.4965 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 -2.5363 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.5014 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 -2.6868 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 -1.5496 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 2.0856 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 0.6825 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 1.7200 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7015 -0.2869 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 1.2819 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -1.7462 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9653 0.4711 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 3.4131 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -0.7297 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 3.0496 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 3.8962 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7502 -1.8272 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 -2.9076 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 -2.9433 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 1.9227 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5295 -1.4530 3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 3.5059 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -4.2731 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 4.0901 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 -1.0651 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -1.4415 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 -0.2939 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -2.2020 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -3.2928 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 0.9271 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 0.4675 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 -3.4389 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -1.7119 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6062 2.3271 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9151 1.0401 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -3.6115 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 -2.8215 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -0.0769 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 0.2521 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 4.0850 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 4.9384 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 -2.8477 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2820 -3.8867 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2337 -2.7736 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 1.7608 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 3.0008 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 1.4613 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4836 -1.5056 3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 -2.4653 3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 -0.8228 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -5.0652 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6988 -4.2810 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1596 -4.4390 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 3.5123 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 4.0444 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0811 5.1358 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 28 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 26 1 0 0 0 0
5 33 1 0 0 0 0
6 28 2 0 0 0 0
7 30 2 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 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 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 21 1 0 0 0 0
19 26 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 51 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9R)-3,15-diacetyloxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl] acetate
4.2 InChl
InChI=1S/C27H32O8/c1-16(28)33-21-9-7-6-8-20-15-23(26(31-4)27(32-5)25(20)35-18(3)30)22-14-19(10-12-21)11-13-24(22)34-17(2)29/h11,13-15,21H,6-10,12H2,1-5H3/t21-/m1/s1
4.3 InChlKey
BNBXVUFQYVWVAG-OAQYLSRUSA-N
4.4 Canonical SMILES
CC(=O)OC1CCCCC2=CC(=C(C(=C2OC(=O)C)OC)OC)C3=C(C=CC(=C3)CC1)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CCCCC2=CC(=C(C(=C2OC(=O)C)OC)OC)C3=C(C=CC(=C3)CC1)OC(=O)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
