3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
3.1027 -0.5713 0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -0.8504 -1.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2050 3.1978 -1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7517 -2.5149 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 1.0020 1.5188 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5168 1.8136 0.3642 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3623 0.1323 1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5686 0.8326 -0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3682 0.9748 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7825 0.2700 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7123 -0.3156 0.7667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0249 0.1511 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0150 1.2987 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6855 -1.2340 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6586 1.3757 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 -0.4890 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 2.2362 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 0.0064 -0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1947 -1.4361 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 3.1081 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 0.3552 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 -2.0174 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 1.0200 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 -0.4240 -1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 1.9422 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 0.2766 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 -1.8834 -1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9939 -1.0216 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 -2.2208 -0.1963 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8175 -1.7471 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5266 -3.2675 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 1.6768 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -0.6904 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 0.4090 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 1.9085 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 -1.2300 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 0.7559 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -0.6946 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 2.0166 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -1.6935 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 1.9792 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 0.5026 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 0.3097 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -1.0438 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -2.4720 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 -1.3259 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 3.6972 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 3.7528 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 2.9079 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 -0.0487 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.4011 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8279 -3.0804 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7720 -1.6961 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 1.0597 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7803 0.5600 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 2.0562 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8954 -0.3728 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4565 0.0444 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 1.2753 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 2.2107 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 2.8574 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 0.9427 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7848 0.7713 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -2.3902 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0636 -0.8747 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9057 -1.2312 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -2.6843 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 -1.2439 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 -2.5975 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 -3.4453 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3365 -2.8678 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1125 -4.1435 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9582 -3.6038 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 26 1 0 0 0 0
19 45 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
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,5'S,6R,7S,8R,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
4.2 InChl
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16-,17-,18-,19-,20+,21+,22-,24-,25-,26+,27+/m0/s1
4.3 InChlKey
QOLRLLFJMZLYQJ-JIEAQCLBSA-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(C(=O)C[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
