3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-2.8986 2.9249 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3693 1.1871 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1680 -1.1239 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3339 -1.1150 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0198 0.0093 0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9703 0.3185 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4949 -0.0408 -0.1558 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5337 0.4852 0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1366 -1.4075 0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8849 -2.5126 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -0.6841 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3681 1.3870 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.4202 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -2.1692 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -2.5113 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 0.9698 0.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7190 -2.0695 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -1.1593 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 -0.8773 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 -1.4885 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 1.8470 -0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8669 -0.6266 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 0.2818 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 0.5327 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 -1.7578 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 1.8426 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3142 0.8380 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 2.3206 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -1.2304 -1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 -1.3838 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 2.3552 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 3.4376 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 -0.1826 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 0.4900 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.0624 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 -3.2652 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -2.8815 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 -0.5362 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 1.7200 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 2.1274 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 1.3452 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4753 2.4130 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 -3.1820 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1935 -2.0695 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -3.4937 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 -2.3907 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 1.0694 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 -2.8400 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -2.3201 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 -1.2164 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2960 -1.8745 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 -0.8673 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 -1.6736 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 0.0711 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 -2.4703 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 -0.7680 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -1.5744 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 2.1078 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 0.2567 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5451 0.7751 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8651 -0.4521 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 1.1445 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8294 0.9724 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -2.7175 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -1.0172 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -1.8510 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 1.5711 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9008 2.8315 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6155 -1.1324 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1923 -0.7204 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -2.2945 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 -2.4528 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -0.9889 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 -1.3047 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 3.7505 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5382 1.8061 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 1.9560 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 3.3850 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 4.4132 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 3.4044 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 75 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 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
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aR,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
POKGESLRCWHPFR-GEWRCSBCSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(=O)C5(C)C)O)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 垂珠算盘子 |
Srilanka Glochidion |
Glochidion zeylanicum |
| 毛果算盘子 |
Hairypod Glochidion |
Glochidion eriocarpum |
| 圆果算盘子 |
Roundfruit Glochidion |
Glochidion sphaerogynum |
7. 相关靶点
8. 相关疾病
