3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-4.1441 -0.9500 -0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3383 -0.0355 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5894 -1.9599 1.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7017 -0.0276 1.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 1.0471 0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6421 -0.3209 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7393 0.7259 0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7683 -0.3554 -0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9395 -0.7861 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6396 0.7390 0.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6915 -1.3079 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 1.3505 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5233 2.0708 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.1254 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 0.1707 -0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0995 0.7775 -0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4424 1.5062 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 -1.7373 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -0.6433 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0297 0.3538 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 1.5788 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 2.5992 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -1.7442 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 1.4581 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 -0.7763 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 -0.8072 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 1.4761 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -1.1736 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 0.0202 0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6789 -1.0272 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5945 -2.2491 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0387 -1.0839 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4681 -1.0140 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.5178 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 0.8906 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -0.1673 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 -1.3039 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 0.4233 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 -1.3019 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4705 -2.3371 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.6575 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 1.8118 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 3.0679 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 2.6114 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 2.7866 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 0.8330 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 2.5098 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 1.5660 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 -2.4459 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 -2.1175 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 0.4127 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 1.2917 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 1.2218 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7353 2.6398 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 2.4141 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 3.3932 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 2.9769 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -2.7253 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2433 0.8091 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 2.5226 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 1.4048 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 0.9918 -2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 -1.8267 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -0.4375 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7863 -0.5954 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5017 -1.7184 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 1.9816 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 2.0092 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0926 -1.2496 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0393 -2.1005 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 -0.4024 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2975 -0.1494 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0337 -3.1622 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0889 -2.3870 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3732 -2.1319 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5203 -1.0791 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0224 -1.8549 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9208 -0.0839 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 32 2 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
4 59 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] acetate
4.2 InChl
InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
4.3 InChlKey
MCQNPWNREVNWDQ-IKEOEMBBSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)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
