3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
1.7170 2.8216 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6285 1.0120 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0032 1.8831 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 0.6968 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8298 -2.0067 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 1.6685 -2.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 -1.0251 -0.0672 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1635 0.4441 -0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7517 0.6051 -0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0587 -1.0493 -0.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4833 -0.7730 -0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4071 -2.0668 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 1.4938 0.5187 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7952 -1.6170 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 -0.0059 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 -0.6866 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 1.1828 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 -2.3569 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 1.4018 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -1.4281 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1857 1.6242 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.5300 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -0.7677 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7115 -2.0191 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 0.8848 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5327 0.4772 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5680 -0.5355 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6770 -1.9676 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 0.1580 2.0179 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0319 -0.0294 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -0.3509 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 0.5027 0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8269 0.2926 -0.2256 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2479 -1.1379 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -1.5963 -1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7592 -1.3321 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 2.3359 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2428 3.7968 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 0.6744 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 -1.3220 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 -2.3952 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 -2.9852 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 1.3633 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 -1.0569 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 -2.5147 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.7895 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 2.2698 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 -3.1732 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -2.7485 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 1.8043 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 2.0670 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -1.3593 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 -2.4628 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0956 -0.8011 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 1.2129 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 1.9402 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 2.5486 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -0.6473 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 -1.5906 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 0.1460 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 -2.5085 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7059 -2.3745 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6898 0.0700 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0934 1.7639 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2833 -1.3864 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6637 -0.4849 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2144 0.3730 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 -2.8588 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 -2.1168 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7719 -1.9114 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 1.2334 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 3.4312 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -1.0803 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 0.5207 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6273 -1.3970 3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -0.2613 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 0.2394 4.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -0.0467 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 0.9729 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 1.6266 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -1.6821 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6983 -0.9126 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8481 -2.5972 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2886 -1.1429 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1625 -0.6654 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9963 -2.3653 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0493 -2.9200 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 4.3595 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 4.1466 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 3.9588 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 72 1 0 0 0 0
2 26 2 0 0 0 0
3 32 1 0 0 0 0
3 37 1 0 0 0 0
4 33 1 0 0 0 0
4 80 1 0 0 0 0
5 34 1 0 0 0 0
5 87 1 0 0 0 0
6 37 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 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 24 1 0 0 0 0
18 48 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
20 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
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 29 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 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 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 30 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
30 32 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
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 38 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate
4.2 InChl
InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1
4.3 InChlKey
KRZLECBBHPYBFK-GLHMJAHESA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)OC(=O)C)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)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 |
| 天山雪莲 |
Saussureae Involucratae Herba |
- |
| 泽泻 |
rhizome of Oriental Waterplantain |
Rhizoma Alismatis |
7. 相关靶点
8. 相关疾病
