3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
6.1240 2.4157 1.8974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9841 0.1137 -0.7310 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3632 0.7908 -0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8947 0.1208 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 -1.1762 0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5060 -1.8812 -0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3528 0.1149 0.2931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7419 1.0125 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -0.8922 0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5479 2.3016 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 -2.1099 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 0.2713 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 -1.4023 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -1.8322 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1293 -3.0723 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7391 0.7644 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 -3.1548 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 2.8716 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 -2.4152 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7011 2.2510 0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6658 -0.2959 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 -1.3503 0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7168 -0.0382 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 -2.4339 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.2415 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 1.5883 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0991 1.9380 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4560 1.9649 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4228 3.2934 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 0.7502 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -0.7914 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 -0.8549 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 0.2899 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 1.7058 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 1.6366 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 2.5215 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 2.8257 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -2.6691 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 -2.8702 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 1.0123 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -0.0859 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -1.8371 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0158 -1.6329 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -2.0198 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4380 -2.8994 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -4.0134 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4703 0.2327 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0692 0.6780 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7152 -4.0107 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -3.3092 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 3.9595 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 2.7104 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -2.8458 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 -3.2233 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 -1.6407 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4188 2.7914 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 -1.0637 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 0.4280 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 0.2488 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1236 -1.1890 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5467 -0.0644 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 0.8055 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 -2.5678 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 -2.2058 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 -3.4062 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1177 3.3685 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -0.5272 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 0.2337 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 1.5732 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 2.3804 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7235 1.1789 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4071 0.9656 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4796 2.3271 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7827 2.6235 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8375 4.0974 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4841 3.5359 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2032 3.2837 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6R,8S,11R,12R,15S,16S)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22-,23+,24-,25+,26-,27-,28+/m1/s1
4.3 InChlKey
HXQRIQXPGMPSRW-OMVHRLQQSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5)O)C)C
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
