3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
3.3456 3.1353 0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1557 -1.2196 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7084 0.9687 -2.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 0.7338 0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4313 -0.5621 -0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9833 -0.4063 -0.6536 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8032 0.2880 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6623 0.2610 0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5199 1.4346 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 -0.5996 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 -0.5937 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6575 0.8472 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0026 1.6162 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 0.2653 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 1.5074 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -1.3362 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 -1.8289 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 1.9531 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4967 1.7532 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 -1.3140 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 -1.1906 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2295 0.3763 -1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -0.5291 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -1.3475 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -1.8569 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 0.9740 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2256 -1.5352 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 -0.2703 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 1.0963 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7474 0.6986 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8692 1.2496 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 -1.8225 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5382 -2.7463 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4391 -1.2332 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -0.3918 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 2.4164 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 0.8567 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -1.1726 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 2.0730 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 2.3378 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 1.2741 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 2.3613 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8244 -0.9552 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 -2.3862 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 -2.4786 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -2.2874 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0414 2.2787 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 2.6764 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 1.3572 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 2.0823 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4143 -1.9077 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4809 -1.7985 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 0.2772 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 0.0231 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 1.4441 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 -1.3950 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -0.9279 2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 0.0926 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 -0.7842 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -2.3231 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 -1.4037 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 -2.9013 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 1.1460 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 1.8449 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 -0.4202 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8566 -0.0818 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 0.3702 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 2.1027 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 0.1128 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5533 1.7575 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8304 0.5576 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4370 2.2511 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7627 0.9264 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9466 1.3550 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6607 3.0145 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -2.7008 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8888 -2.0152 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -0.9737 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -3.6648 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 -2.6110 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 -2.9042 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 -2.1487 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.1290 -3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 75 1 0 0 0 0
2 21 1 0 0 0 0
2 82 1 0 0 0 0
3 29 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 29 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 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 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 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 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
YHGVYECWZWIVJC-TVZJSHMMSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
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 |
| 鄂报春 |
Top Primrose |
Primula obconica |
| 铁子 |
African Myrsine |
Myrsine africana |
| 珍珠菜 |
Clethra Loosestrife |
Lysimachia clethroides |
7. 相关靶点
8. 相关疾病
