3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.6347 -0.6794 -2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -0.5608 3.0599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 2.2146 2.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -1.7162 0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 1.6027 2.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 2.3308 -1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 0.5955 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9622 1.9118 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8611 0.4922 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 0.4890 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 -0.5360 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -1.4594 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 -0.4259 1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3623 -1.3976 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -0.7919 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 1.4882 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 1.8889 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 1.4971 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -0.9197 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -2.3956 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 0.1328 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 1.3913 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 -2.2995 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 1.9615 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5729 -3.2776 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9353 -3.2295 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7716 -2.1103 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 -0.0021 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6837 1.9333 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 2.0686 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -2.2421 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -1.1902 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 3.2357 3.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 2.7854 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 2.0687 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 2.4521 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 1.8377 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -2.4500 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -2.2976 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 -3.9996 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -3.9147 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -2.9452 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 0.1053 3.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9134 0.8044 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 2.8609 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 1.8252 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0244 1.0894 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 2.4312 -4.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 2.7856 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1476 1.0900 -3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 -3.1663 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9950 -1.2956 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 3.7447 3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 3.9665 3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 2.7922 4.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
14 23 2 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 24 2 0 0 0 0
17 37 1 0 0 0 0
19 21 1 0 0 0 0
19 27 2 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 28 2 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
28 32 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R)-3-(1,4-dioxonaphthalen-2-yl)-1-hydroxy-3-(3-methylbut-2-enyl)-4-oxonaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C27H22O6/c1-15(2)12-13-27(20-14-21(28)16-8-4-5-9-17(16)23(20)29)22(26(32)33-3)24(30)18-10-6-7-11-19(18)25(27)31/h4-12,14,30H,13H2,1-3H3/t27-/m1/s1
4.3 InChlKey
CDHHYGYUIPPDJB-HHHXNRCGSA-N
4.4 Canonical SMILES
CC(=CCC1(C(=C(C2=CC=CC=C2C1=O)O)C(=O)OC)C3=CC(=O)C4=CC=CC=C4C3=O)C
4.5 lsomeric SMILES
CC(=CC[C@]1(C(=C(C2=CC=CC=C2C1=O)O)C(=O)OC)C3=CC(=O)C4=CC=CC=C4C3=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
