3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.1891 -1.3488 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 -2.1227 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2300 -2.3911 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 1.2974 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 0.0435 -0.8355 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3467 0.2931 0.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7345 -0.4206 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 0.6221 -0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6077 -1.4780 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 1.7953 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 -1.9082 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -2.1281 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3176 0.7544 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 2.3831 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 2.0816 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 -0.1489 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1095 -0.4134 2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 0.2496 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 3.0496 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0276 0.7130 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 0.4580 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 -0.7244 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -2.0808 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3100 1.4244 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 -0.1841 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 0.5641 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 -2.0037 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -1.6765 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 2.3679 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 1.9479 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 -2.4492 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6123 -2.3823 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 -3.2063 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 -1.7614 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 1.8206 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 0.6728 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 0.3165 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9986 3.4641 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 1.9709 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -0.4396 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 -0.8127 2.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 -1.0322 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 0.5939 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8608 -0.2194 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 0.1609 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 1.3114 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 2.8252 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 4.0879 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 1.5674 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -0.7232 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -0.6171 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -2.8540 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 2.2844 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -3.3603 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
4.2 InChl
InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3
4.3 InChlKey
FTQNGEYQJGYGFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)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
