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
-7.0127 1.1902 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 -3.3547 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5013 -1.4925 -1.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9252 -1.6297 2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 -0.6380 0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7161 0.8913 0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2421 0.6878 -0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5377 -0.3954 -0.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8986 -0.7133 -0.5871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4316 -1.8375 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -0.3217 0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8618 -1.6876 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3751 2.1060 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 0.4896 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 -2.0726 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -0.9589 0.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6370 0.9601 -0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2103 -0.6676 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 1.8665 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8791 2.2303 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 0.3771 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 1.2005 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -2.0446 -0.7392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7080 -0.6069 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 1.7575 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -1.5471 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 -0.3619 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -0.7551 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 1.5377 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 1.7495 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 0.4356 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -1.4595 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 2.8370 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 2.2278 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4152 0.6030 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 -0.4416 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -2.7655 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 -1.9815 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -2.5716 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -1.7356 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 2.0254 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 3.0457 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 -2.8481 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -2.4618 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 0.8528 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 0.2009 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -0.7221 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 -1.5610 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 2.8670 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1020 2.5182 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 3.0653 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 1.6845 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4984 1.8954 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 0.3108 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -1.8690 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 0.3323 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -0.6450 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 -1.4254 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 2.6869 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 -1.4887 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -2.5111 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -0.6247 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 -1.6628 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 0.5519 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5867 -0.4807 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -1.2058 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 2.4870 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 1.3357 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 0.2131 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9305 0.5456 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -0.7658 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -2.4140 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3045 1.9635 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 -3.6659 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0388 3.0054 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 3.7911 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3743 2.5537 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 3.1829 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 2.3769 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 1.5166 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 -1.9677 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -0.7604 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 73 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 26 1 0 0 0 0
3 81 1 0 0 0 0
4 32 1 0 0 0 0
4 82 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 2 0 0 0 0
14 25 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 29 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 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
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24+,26+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
QGNVMEXLLPGQEV-HSFRRAFJSA-N
4.4 Canonical SMILES
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)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 |
| 断血流 |
Clinopodium Herb |
Herba Clinopodii |
7. 相关靶点
8. 相关疾病
