3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
1.7168 -1.2020 1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -1.4126 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7155 1.1119 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1206 3.0583 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -1.1895 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1249 0.1761 0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2106 -0.9499 0.1653 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6727 0.5402 -0.0831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6990 0.1215 0.6811 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2632 0.5735 0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2381 -0.4645 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3404 0.9900 1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 1.4909 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -1.7238 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -0.8798 0.3519 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5648 -1.8037 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -0.4261 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 1.5660 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 -1.8737 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2940 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 1.3424 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 1.0175 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 -0.6523 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 -1.7862 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 1.0389 -0.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2925 -0.9495 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 1.6658 0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6239 1.2931 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 -0.1752 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5660 -1.4132 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -0.8225 -2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 1.9275 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0048 2.1048 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 0.7777 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 1.0748 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 0.2322 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 0.3928 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 1.8693 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8155 2.4696 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 1.6974 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 -2.7332 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -1.0920 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -2.1178 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -2.6003 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 2.2200 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 2.0017 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -2.4971 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 -1.9148 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 -3.1245 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -2.7585 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 0.9246 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7690 2.3893 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 0.4131 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 2.0609 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2756 0.9736 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 -0.2852 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3823 -0.5449 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -1.7154 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -2.3460 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 1.6727 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6266 -1.9958 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5459 -0.5728 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 1.2304 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 -0.2185 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -0.6847 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 -1.1078 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 -1.4930 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1458 -2.4220 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 -1.8774 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2206 -0.6842 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5943 -0.2186 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0420 2.9719 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 1.3914 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4319 1.9084 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6955 3.1512 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 2.0951 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5422 1.7170 1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0368 0.9698 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 3.4282 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 15 1 0 0 0 0
3 25 1 0 0 0 0
3 78 1 0 0 0 0
4 27 1 0 0 0 0
4 79 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 27 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 28 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 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 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,7R,8R,10S,11R,14S,15S,20S)-2,6,6,10,14,17,17-heptamethyl-21,22-dioxahexacyclo[18.2.2.01,14.02,11.05,10.015,20]tetracos-23-ene-7,8-diol
4.2 InChl
InChI=1S/C29H46O4/c1-23(2)12-13-28-14-15-29(33-32-28)26(6)10-8-19-24(3,4)22(31)18(30)16-25(19,5)20(26)9-11-27(29,7)21(28)17-23/h14-15,18-22,30-31H,8-13,16-17H2,1-7H3/t18-,19+,20-,21+,22+,25+,26-,27+,28+,29+/m1/s1
4.3 InChlKey
FMQSPIDOGLAJKQ-BLZAXGAYSA-N
4.4 Canonical SMILES
CC1(CCC23C=CC4(C5(CCC6C(C(C(CC6(C5CCC4(C2C1)C)C)O)O)(C)C)C)OO3)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4([C@]25C=C[C@@]6([C@H]4CC(CC6)(C)C)OO5)C)(C[C@H]([C@@H](C3(C)C)O)O)C
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
