3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
7.9533 -0.9361 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 0.9618 0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6736 3.5228 1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8673 -2.8151 0.0846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 -0.7101 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8933 -0.5928 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 0.8809 0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 -0.2703 0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3117 1.0291 -0.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8499 -1.0375 0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8432 1.6086 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4628 -1.2649 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6995 0.7838 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -0.1062 -0.5619 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7970 0.4649 0.0808 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1992 0.5018 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.6291 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 0.1365 2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 -1.8991 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7468 2.4705 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 2.5869 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9820 -1.9763 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 0.2756 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 0.5065 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 1.2432 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -0.5996 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 0.8740 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 -0.9688 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 -0.2320 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8692 -0.6137 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5992 -1.1921 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1229 -0.0564 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5829 -1.2132 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1066 -0.0776 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8366 -0.6560 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 1.8170 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 -1.7034 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6590 -2.0556 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3706 -1.7739 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4652 1.6442 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 -0.0582 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1803 0.6858 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8212 0.0129 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3400 -0.1430 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7243 1.4356 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 -1.4050 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -0.2356 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 0.8521 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 -0.7336 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 0.5681 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3631 -2.8916 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1137 -1.4390 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.9279 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 2.9160 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 3.1185 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 2.0565 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 3.3437 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 4.0724 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 1.6968 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0055 2.1102 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -1.2172 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2694 1.4801 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 -1.8314 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 -1.6531 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3385 0.3956 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3745 -1.6679 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0829 0.3561 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6029 -0.6735 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 58 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
27 29 2 0 0 0 0
27 62 1 0 0 0 0
28 29 1 0 0 0 0
28 63 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 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,5aR,6R,7R,9aR,9bS)-6-(hydroxymethyl)-6,9a-dimethyl-2-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] N-(4-phenoxyphenyl)carbamate
4.2 InChl
InChI=1S/C28H33NO6/c1-27-15-14-24(28(2,17-30)23(27)13-12-22-21(27)16-25(31)34-22)35-26(32)29-18-8-10-20(11-9-18)33-19-6-4-3-5-7-19/h3-11,21-24,30H,12-17H2,1-2H3,(H,29,32)/t21-,22+,23-,24-,27+,28+/m1/s1
4.3 InChlKey
ZJPJATDQTNSPEJ-WSYDCEONSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]([C@@]([C@@H]1CC[C@H]3[C@H]2CC(=O)O3)(C)CO)OC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5
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
