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
7.1057 -0.9830 0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 3.0848 1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 0.4819 -0.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3425 -0.5044 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8682 -0.1412 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9033 -0.2074 -0.8305 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5570 0.0393 -0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3738 0.7588 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 1.1244 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -0.5992 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 0.1350 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -0.4505 0.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5485 -0.9145 1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5450 -1.3491 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 0.6947 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5296 1.0204 0.2446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2836 1.8503 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 1.5855 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6895 -1.0884 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9418 -0.9379 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0177 1.0968 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 -1.2723 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 -1.5291 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 -1.4707 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 1.1986 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4452 -1.2871 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 0.0363 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 1.4626 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 0.1700 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 1.8813 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0833 -2.2272 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0193 -1.6588 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -1.4355 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -0.9020 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 1.5640 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.1226 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3108 1.2278 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 2.1095 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4430 -0.6635 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 -0.2450 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 -1.9147 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -2.2801 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 -1.4440 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 0.0586 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2173 1.3213 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 1.7556 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2028 2.4015 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 2.5164 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 2.5610 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6329 1.8078 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 -2.0060 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 -1.1818 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 1.2345 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 1.0251 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 2.0279 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4062 -0.4801 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 -2.1968 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -1.3419 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0888 -2.2701 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -2.0364 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -1.3954 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6506 -2.4878 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3230 2.2047 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 1.1449 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7636 -0.0104 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 -0.8575 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 0.9083 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 1.5518 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 1.5565 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 2.3270 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 0.3342 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 0.3530 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 1.3781 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1739 -2.1208 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8514 -3.2756 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7172 -2.0104 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6259 -1.0323 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 -2.6993 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1102 -1.5534 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5121 -1.2119 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 80 1 0 0 0 0
2 30 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 20 2 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 30 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 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
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 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
31 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
(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-carbaldehyde
4.2 InChl
InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
STHRNDDZYFUIDO-OSQDELBUSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)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)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 |
| 赤梗藤 |
Australian Cowplant |
Gymnema sylvestre |
| 杧果树皮 |
Mango Bark |
Mangifera indica |
7. 相关靶点
8. 相关疾病
