3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-0.2014 -0.0557 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 -2.8485 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 2.5557 1.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 -1.6362 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -2.4480 -1.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 0.6785 0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7240 -0.1336 -0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5149 1.1505 -0.1751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9739 -0.9315 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 1.9978 -1.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5849 -0.2649 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 0.7281 -1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 1.2433 -2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -1.7762 1.2303 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8225 -0.9643 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 1.9286 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 1.9339 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -1.9091 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 -0.0451 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 2.4319 -2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 1.1823 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 0.0672 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -0.7972 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 1.4600 1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7614 -0.5175 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 0.5919 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 -2.0452 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6811 -1.5767 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -0.9248 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 2.9200 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 0.2889 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 -1.0374 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6719 1.5726 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 0.1459 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 0.3947 -2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 1.9004 -3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 -2.2383 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 -1.6343 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 -0.2401 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 1.8687 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.9865 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 2.5615 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 1.6891 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 2.5716 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 -2.4904 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -1.3801 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 -2.6196 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 0.6177 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -0.6664 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 0.5656 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 3.0444 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 3.0400 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 1.5721 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -3.3855 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 0.7733 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 -1.8698 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 -2.8310 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 -3.2811 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 2.5801 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 59 1 0 0 0 0
4 28 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
5 58 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 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 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'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
4.2 InChl
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)
4.3 InChlKey
ZSVLMDBFFSSVAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=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
