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
-6.4767 1.9271 -1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1971 1.9727 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 -1.0591 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4433 0.3675 0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6799 -0.8734 -0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0178 0.4619 0.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7291 -0.2819 -0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7452 -1.7952 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 0.0568 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 0.0169 0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6562 -1.3915 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3837 -2.2571 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -1.7429 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 1.1147 1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -0.1053 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 -2.1779 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 1.9618 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 -1.9300 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8957 0.9240 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 1.0581 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -0.2234 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4345 -0.0748 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 -1.2761 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1561 1.2751 -0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9415 2.1960 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8239 -0.0196 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 1.3932 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -2.1760 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1019 -0.8647 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 -0.5947 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8374 1.7226 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 2.3950 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 0.9372 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 0.2113 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -2.8446 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6285 -1.3587 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 0.3279 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9145 -2.8361 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -2.8583 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7507 -2.2688 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -2.3101 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 0.8110 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 2.1898 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -3.1988 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -1.7308 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 2.4121 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 2.5170 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 -2.9783 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 -1.5852 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -1.9592 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 1.5589 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 0.7197 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 2.0159 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -0.8747 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 0.7407 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -0.0323 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6469 -1.1449 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6811 0.1089 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3369 0.4052 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2037 -1.2576 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 -2.1628 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1267 3.2594 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 1.9633 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -0.0456 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 -0.0562 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 -3.2067 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -1.7102 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -2.2165 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 -1.9265 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 -0.4542 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1738 -0.8020 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 -1.6777 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 -0.3665 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 -0.1080 -2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3814 2.6288 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 0.9403 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 3.3614 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7756 2.1884 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3956 2.5028 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2700 2.8761 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 31 1 0 0 0 0
2 80 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 33 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 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 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 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 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
LZJSBKQYABASHG-OQYAAAAFSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO
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 |
| 茜草根 |
Indian Madder Root Equivalent plant: Rubia schuman |
Rubia cordifolia |
| 羊角藤 |
Common Indianmulberry |
Morinda umbellata |
7. 相关靶点
8. 相关疾病
