3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
-3.6352 -0.8841 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9440 1.7852 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 -0.8329 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 0.4667 1.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 0.8802 -0.2068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0889 -0.4904 0.2357 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0805 0.8149 0.4341 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3152 -0.7593 -0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2724 0.3571 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4205 -0.6906 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7556 0.1345 -0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2266 -1.4533 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 1.9657 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 1.4188 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7184 1.7838 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 -1.2934 0.2084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8180 -2.1552 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3877 0.3534 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2671 -2.3910 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 1.0534 -1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7097 1.1527 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 -1.5969 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 0.3071 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4219 0.4063 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 2.8383 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1966 0.8705 0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5830 -0.5629 0.5471 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5114 -0.6535 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 -0.5856 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1461 -0.5571 0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1563 -1.6823 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -0.4871 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 1.1866 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -0.7311 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 0.2527 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -0.9977 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3353 -1.6484 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 -2.4206 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 1.9346 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 2.9631 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 1.4755 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 2.0445 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 2.5194 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -1.3249 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1883 -2.9258 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -2.2870 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -3.3685 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 -2.4474 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 2.0555 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 0.9475 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 0.3239 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 1.1657 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 2.1736 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 -2.5911 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -1.6566 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.3405 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 0.0813 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6588 1.3383 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 0.2333 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 1.3977 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7610 2.9003 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 3.5124 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 3.2132 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4706 1.0762 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5825 -0.6754 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5294 1.3718 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2756 -0.5213 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0780 -1.6507 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 -1.5657 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5222 -0.4384 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6854 0.3975 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 2.6854 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1362 -1.7377 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 -2.6653 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9438 -1.6458 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6333 -1.5944 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 26 1 0 0 0 0
2 72 1 0 0 0 0
3 27 1 0 0 0 0
3 73 1 0 0 0 0
4 18 1 0 0 0 0
4 29 1 0 0 0 0
4 66 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 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-15,16-diol
4.2 InChl
InChI=1S/C27H45NO3/c1-15-7-10-27(28-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(29)22(30)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
PJCWEEQFPAZSDK-RYKNUXCGSA-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[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)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
