3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
7.3030 -1.2216 -0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 2.8475 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 1.7501 1.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 0.6732 -0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5802 -0.4847 0.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1321 -0.2545 0.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6378 0.0810 -0.7731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7961 0.1880 -0.6016 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6466 1.2036 -1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 -0.5528 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 1.4629 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 0.2011 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -0.6537 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7738 -1.0146 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 1.1995 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7585 -1.6182 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 0.5731 -0.2203 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5710 1.8803 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 0.9058 -1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -1.1868 -0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7131 -1.0360 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 0.7511 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2856 -1.6320 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4615 -1.0540 -1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -1.9990 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1318 0.3698 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 -2.1764 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8648 0.3742 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9997 1.3601 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 -0.9689 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4543 1.7721 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 -3.4560 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -2.3398 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 4.0554 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -1.3184 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 -0.6046 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 2.1263 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 0.4924 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 1.7796 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 2.3093 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 -0.6841 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -0.4243 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -2.0382 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 1.3935 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 2.1502 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 -2.4068 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -1.9055 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 1.6432 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 2.2493 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 2.7480 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 1.7786 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 0.0837 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -1.9481 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 -1.4792 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 0.5350 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 1.7823 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 0.7355 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6865 -1.0214 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6331 -2.6492 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -1.3493 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -0.7516 -2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 -1.9646 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -2.1036 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -2.8269 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5769 1.1653 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 0.4640 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 0.2818 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 -0.3786 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 1.3620 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 1.4367 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 2.3243 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9049 1.2337 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 -1.0498 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -0.9771 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 -4.3402 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3197 -3.6142 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -3.4010 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 -3.2109 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 -1.4704 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5803 -2.4882 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6627 -1.2701 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 4.3695 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5035 3.9129 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 4.8332 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 81 1 0 0 0 0
2 31 1 0 0 0 0
2 34 1 0 0 0 0
3 31 2 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 18 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 16 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 24 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 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 21 2 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 31 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
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
4.3 InChlKey
BTXWOKJOAGWCSN-JBYJGCOVSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)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 |
| 日本当归 |
Japanese Angelica |
Angelica japonica |
| 沙棘 |
fruit of seabuckthorn |
fructus hippophae |
| 夏枯草 |
fruit -spike of Common Selfheal |
Spica Prunellae |
7. 相关靶点
8. 相关疾病
