3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
0.9889 -1.3317 1.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 -0.5795 1.7784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 2.3668 -0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 -2.6001 0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0806 2.1272 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 -1.8436 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -1.8280 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 -0.6420 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -2.5025 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 0.4648 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 -3.1251 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -1.9137 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 -2.6029 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 1.8723 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -1.3290 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 2.2407 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 -1.3989 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -0.0723 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 1.0973 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 2.1705 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 2.5504 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 -0.2424 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3346 1.0097 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1715 2.4862 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 2.3016 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 2.6822 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 -3.2960 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 1.9380 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -1.9764 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -3.5237 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3857 0.2741 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 0.4221 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 -4.0260 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 -3.1707 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 -3.1740 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -2.8618 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3284 -1.8333 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 -1.1147 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 -3.1074 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 -3.2574 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 2.6043 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 1.9449 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 0.0045 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 1.9464 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 2.6230 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -0.3865 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 2.1763 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 2.8449 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -4.3160 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3296 -2.8076 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 -3.3425 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 2.9304 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 1.3724 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3873 1.4938 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-dimethoxy-11,11-dimethyl-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
4.2 InChl
InChI=1S/C23H26O5/c1-23(2)21(24)11-7-15-5-9-17(10-6-15)28-20-13-16(8-12-22(23)25)18(26-3)14-19(20)27-4/h5-6,9-10,13-14H,7-8,11-12H2,1-4H3
4.3 InChlKey
HELGOTLNPCXFQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)CCC2=CC=C(C=C2)OC3=C(C=C(C(=C3)CCC1=O)OC)OC)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
