3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-3.1612 1.3938 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 -2.8423 0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6997 2.9202 -0.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -4.0556 -1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8130 2.2893 0.4695 O 0 5 0 0 0 0 0 0 0 0 0 0
9.4488 0.1958 0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 -1.3169 -0.5806 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2695 -0.6157 -0.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5577 1.0608 0.4693 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.0217 0.1313 0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7095 0.9079 0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2917 -1.1961 0.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6485 -0.0539 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 2.1869 -0.5550 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6652 -0.9662 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 -1.8812 1.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0320 1.1197 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 3.0980 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -2.3933 0.0499 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2833 2.3742 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -0.5667 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2818 1.9458 -2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -3.1998 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6396 -2.0761 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 4.2808 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.6473 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -2.1997 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 0.1967 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.4072 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.1975 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 1.1630 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 -1.1410 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 1.5800 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -0.7242 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 0.6364 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -0.7840 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 0.5061 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -0.4536 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -1.5765 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 -0.4865 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 -2.4584 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 1.4265 2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9912 0.6109 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 3.9271 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 3.5642 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -3.0142 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8378 2.1189 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9303 3.0573 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 -1.0667 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 0.1122 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4262 -1.3316 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4504 1.4501 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 2.8697 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1749 1.3441 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 1.9955 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -1.5231 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3110 -3.0044 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 4.6996 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 4.8576 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5610 4.4680 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 0.0198 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -1.3833 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -2.9827 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 -2.7019 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 0.6007 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 1.0413 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -0.7336 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3206 -2.1169 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.9254 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 -2.2060 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4141 2.6480 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6707 -1.4874 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 69 1 0 0 0 0
32 34 2 0 0 0 0
32 70 1 0 0 0 0
33 35 2 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
34 72 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4aS,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C26H37N3O6/c1-24-9-4-10-25(2,34-3)26(24,31)15-20-21(23(30)35-22(20)16-24)17-27-11-13-28(14-12-27)18-5-7-19(8-6-18)29(32)33/h5-8,20-22,31H,4,9-17H2,1-3H3/t20-,21+,22-,24-,25-,26+/m1/s1
4.3 InChlKey
AIXNJADSSZEICA-WLQIYCTRSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]([C@@]1(C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-])O)(C)OC
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
