3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.1490 0.0449 -0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 2.6675 1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 -2.9766 1.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 2.6241 -1.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 1.4202 0.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 2.3765 -0.6318 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -0.7967 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7740 0.1822 -0.5004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5990 -1.1950 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0111 0.9237 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 -1.8378 -1.7033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6586 -0.0465 1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0768 -0.4827 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 -0.9284 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 1.5686 1.4900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8865 0.5923 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -2.1294 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -2.0985 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 2.0634 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 0.0254 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -2.1807 -2.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -1.3937 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -0.1725 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -1.7745 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 0.6828 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 0.3165 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 -0.9016 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 2.0125 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 1.4140 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 1.0006 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -2.7827 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 0.7432 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 -0.7252 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 0.2159 -2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7488 -1.3384 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 -1.4505 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -0.0377 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4730 1.9825 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.1755 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 1.1296 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 -3.1389 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -2.2185 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -2.5944 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 -1.9335 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 -2.8309 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 2.7244 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9805 1.6716 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 2.6814 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 0.6304 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 -0.7120 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5293 -0.5029 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9258 -1.2878 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -2.6492 -3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -2.8902 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 3.0790 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9117 -1.1638 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 -3.0631 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 3.2614 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 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 22 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-furo[2,3-e]isoindole]-6',8'-dione
4.2 InChl
InChI=1S/C23H29NO5/c1-11-5-6-15-21(2,3)16(26)7-8-22(15,4)23(11)10-13-14(25)9-12-17(18(13)29-23)20(28)24-19(12)27/h9,11,15-16,25-26H,5-8,10H2,1-4H3,(H,24,27,28)
4.3 InChlKey
JGLXRTLGZYXTLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)C(=O)NC5=O)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
