3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-3.6847 -0.7638 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 1.9191 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7338 1.3164 1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 0.6952 2.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -0.8721 -0.4795 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6401 -0.5290 1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4302 0.1947 -1.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2798 0.1311 -0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9494 -1.3531 -0.2814 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8526 0.3926 0.8887 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7647 0.4285 -0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4601 -1.3286 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 -0.1374 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -2.2976 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 -0.3440 -0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 -2.5378 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 0.7840 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 -2.1478 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 -0.6289 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 1.8421 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7416 0.5537 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -1.7241 1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 0.3097 -2.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6295 1.0093 0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0749 -1.7453 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 0.3672 -1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -0.3360 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 1.5859 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6020 2.1320 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 1.0607 1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6689 2.0232 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7940 0.0148 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6568 1.1847 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0808 0.3861 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -1.7188 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 1.3452 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8910 -2.4836 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -3.0612 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 -1.2536 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0250 -3.3682 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 -2.8490 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5566 -3.2189 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -1.9874 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 1.9586 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 2.6130 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3307 0.0155 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 1.4146 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 -1.3839 2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -2.3405 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 -2.3682 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 1.1539 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 0.6371 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9129 1.0508 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 -0.6408 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1675 0.1284 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -2.4325 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 0.6030 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 1.0845 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -0.6259 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5886 -1.0731 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5601 -0.4341 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4430 1.7559 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 2.5638 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0383 2.2122 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7624 3.1133 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 1.0984 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 2.9289 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3283 2.3152 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2920 1.5991 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 2.2051 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 17 2 0 0 0 0
3 30 1 0 0 0 0
3 70 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 25 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3'R,3'aS,6'S,6aR,7'aR,9S,10R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,7,8,10,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
4.2 InChl
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14-16,18,20-21,23-24,28-29H,6-13H2,1-4H3/t14-,15+,16+,18-,20-,21+,23+,24-,26-,27-/m0/s1
4.3 InChlKey
QRXOCOSLDOPPKH-PAZHJZPFSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CCC4=C([C@H]3C)C(=O)[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)NC1
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
