3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
2.6604 2.9479 -0.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0277 1.0162 2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 -1.0841 -0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0879 -1.1057 0.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0249 0.3543 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9842 0.0053 -0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5756 0.4945 -0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4400 -0.0644 0.2060 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0705 -1.4457 -0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3412 -0.6473 0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3078 -2.1599 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 -2.5093 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 1.4615 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 1.3920 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -2.5225 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7825 -2.0426 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 0.9217 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9133 -0.5657 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 1.8772 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2358 -1.4351 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 -0.8317 1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4936 -1.2137 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 0.2142 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 0.4264 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 0.8487 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6735 1.9706 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.8213 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -1.6014 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 -0.8831 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 2.2807 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 2.3301 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 3.3922 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 0.5264 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 -0.1904 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 0.0537 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0601 -0.5045 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 -3.1643 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -2.1110 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2655 -3.2363 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 -2.9103 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 1.4485 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 2.4482 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 1.7282 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 2.1217 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 -3.5157 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3779 -2.3803 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 -2.8177 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -2.2937 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3875 1.0105 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 2.0773 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -0.6491 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -1.6291 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 -2.3552 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 0.1265 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9388 -0.8256 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 -1.6103 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 -1.2537 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 -1.9475 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 0.1642 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4912 0.7075 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 0.9816 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -0.5884 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 0.8593 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4349 0.9576 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 2.0081 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 2.9371 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7336 -1.0992 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -1.9051 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6547 -2.7917 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5625 -1.4092 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -1.5695 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -2.6248 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 -1.8466 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -0.1242 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6436 -0.9442 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 2.9410 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 0.9983 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 1.7689 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 1.9536 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 3.3617 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 4.3738 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 3.3482 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 76 1 0 0 0 0
2 25 1 0 0 0 0
2 77 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 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 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 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 26 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol
4.2 InChl
InChI=1S/C30H50O2/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/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
SWEUJTWPRYKNNX-DZEONHSJSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)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](C[C@H](C5(C)C)O)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
