3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.2481 1.9906 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -1.6808 -0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 -1.5075 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 1.3839 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3601 -0.5768 -0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1572 -0.0313 -1.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5064 0.5056 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6842 1.6288 -0.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8419 2.3860 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 0.0597 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 1.8205 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -1.8924 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 -1.3047 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -1.0271 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 -0.8855 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 -2.3620 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 0.4837 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -0.7648 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 1.0792 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0682 -0.0070 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 0.3670 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 -1.0191 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 1.3537 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 0.0648 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 0.7244 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 2.4355 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 2.7443 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 3.2650 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6997 1.6717 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 2.5780 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 -2.7041 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 -1.7512 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 -1.1707 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -1.6836 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -2.0042 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 -0.0258 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -1.2072 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 -1.7041 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 -3.2759 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 -2.6346 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 1.2438 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 0.7182 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8904 2.0496 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 0.9193 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 -0.1561 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -0.8367 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 2.3431 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6128 1.4557 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 1.0349 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,10S,11R,16R)-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
4.2 InChl
InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1
4.3 InChlKey
OYXDHOVYZKWSRM-PHJMNMFVSA-N
4.4 Canonical SMILES
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C
4.5 lsomeric SMILES
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 猫眼草 |
Lunulatae Herba |
- |
7. 相关靶点
8. 相关疾病
