3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
3.2481 0.5285 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 0.7829 1.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2665 1.6209 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 -1.5685 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1348 -0.7913 -1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8512 -1.1895 -0.0874 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5016 -0.0616 -1.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5075 -0.9456 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8709 0.2314 -0.5937 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9597 -0.3284 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0476 0.1121 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4601 -1.1724 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 -1.2819 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -1.1138 1.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8992 1.1303 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4804 1.3753 -0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.1466 0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8749 2.0046 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 -3.0949 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9520 -1.1803 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 1.8164 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 -0.3517 -1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -0.6280 2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8926 -0.3544 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 -0.9507 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4086 0.8920 0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1857 -0.0318 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 1.7131 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 0.9956 0.2812 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6140 1.9883 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -1.5288 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 -1.8228 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 0.0327 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 -1.9038 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 0.9505 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 -0.3894 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7632 1.0789 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -0.1497 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -1.8041 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 -2.3120 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4497 -0.6615 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -2.1059 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5628 1.0882 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 2.0220 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 1.4090 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 2.9830 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 2.2057 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -3.4269 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -3.4151 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6566 -3.6318 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -1.8885 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5631 -1.8136 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 2.7036 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 2.2015 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 0.3130 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5561 -0.0529 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -1.3627 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 -1.3502 2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 0.3444 2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 -0.5333 3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 -0.0645 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 -0.9755 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -1.6142 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 -1.5735 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0163 0.5879 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0495 -0.6303 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8104 0.4775 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6617 2.3755 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 2.3383 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0816 0.4506 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6041 2.3878 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1855 2.5587 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5043 1.4688 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9348 2.6994 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 71 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 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
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
4.2 InChl
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-,23+,24-,25+,26+,27-/m1/s1
4.3 InChlKey
GMBQZIIUCVWOCD-GPPKJKQISA-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(CC[C@H](C6)O)C)C)C)OC1
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
