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
-5.8373 -1.5446 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9780 0.9613 -0.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 0.9072 -0.1749 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5894 -0.6507 -0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0082 -0.5327 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1464 0.7486 0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2806 0.2907 0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2554 1.7854 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 0.1830 0.6448 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7511 1.7345 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 -0.2858 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 -2.1342 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 -1.3906 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 2.1273 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4640 -0.2631 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0832 1.1659 -0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3295 1.6165 -1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 -1.2912 0.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0428 -0.3362 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2303 -2.3013 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -1.2217 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 2.0506 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.2330 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -1.1688 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 1.1598 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 0.5882 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 -1.2961 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 1.1380 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9419 1.7943 -1.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 0.0543 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0062 -2.2413 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 -1.8803 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -0.9937 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.0671 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 2.8298 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 1.4715 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 2.3792 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 2.1704 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -2.6830 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -2.6709 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -1.1547 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4180 -2.4510 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 2.7621 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 2.6751 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -0.7153 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 1.1963 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 1.5686 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1172 2.6861 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1757 -1.5033 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 -0.8253 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -0.6970 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 0.7295 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 -3.3224 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 -2.2181 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 -1.9267 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 3.0718 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 1.6906 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -0.7688 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 0.1752 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 0.9024 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -0.7680 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -2.1672 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3398 1.0163 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 2.2037 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 0.4866 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7719 -0.0454 2.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 1.6272 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 2.0674 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 1.2504 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9088 1.7804 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 2.8374 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3153 0.1486 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1527 -2.4640 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0924 -2.3890 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -3.2274 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6998 -1.8529 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 -2.8567 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2368 -2.0186 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9297 -1.2216 2.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2168 0.1260 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 73 1 0 0 0 0
2 25 1 0 0 0 0
2 80 1 0 0 0 0
3 5 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 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 22 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 45 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
16 29 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 20 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 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 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 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
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
(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
VNGUCOGHCJHFID-FLZFTVBESA-N
4.4 Canonical SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)CO)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C=C2)(C)C)C
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 |
| 黑大豆 |
Black Soyabean |
Glycine max |
| 黑豆 |
Black bean |
Semen Glycine Max |
7. 相关靶点
8. 相关疾病
