3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-6.3279 1.6759 -0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1489 0.3474 0.7487 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4543 -0.9300 0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6387 -0.0714 0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1629 0.6534 -0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0603 -0.7643 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 -0.7192 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6183 0.4506 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -2.0243 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 1.5394 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 -1.5556 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 1.7049 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 -0.6581 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -2.0112 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -1.7750 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 0.7633 1.5607 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5772 1.5919 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 0.6769 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 -1.2427 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 0.6647 -1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8979 1.2523 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 1.3165 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 0.2704 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9322 -1.8286 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 -0.8898 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 2.2325 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 0.2183 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0780 -0.3477 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7002 -0.3333 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 1.0681 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9193 -1.2756 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 -0.0277 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 -1.0633 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -3.0179 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -2.1106 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 1.4211 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 2.4903 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 -1.6980 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 -2.1535 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.1581 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 2.4465 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 -2.6891 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -2.5369 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 -2.7320 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -1.4687 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3386 0.7115 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8175 1.5776 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 2.6310 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 0.7184 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 -0.0648 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 1.6498 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 -0.4736 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8524 -1.3570 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -2.1881 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8637 0.4648 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2748 2.1658 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6955 0.5446 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 2.2983 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 1.4951 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 0.7121 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 0.9084 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -0.7316 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0248 -1.8535 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6179 -2.8013 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5230 -1.7307 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2540 -0.7758 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8347 -0.1889 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9898 -1.9009 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 2.7774 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 2.7538 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 2.3478 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 -0.4033 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6414 1.2307 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6551 2.4407 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0778 -1.3723 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 0.2423 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7293 -0.7036 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 1.7816 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3262 1.0611 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7387 1.4377 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8241 -2.2716 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4457 -1.3908 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9162 -0.9020 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 74 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 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 26 1 0 0 0 0
16 46 1 0 0 0 0
17 21 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
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
4.3 InChlKey
MBZYKEVPFYHDOH-BQNIITSRSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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 |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
7. 相关靶点
8. 相关疾病
