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
5.4665 3.0314 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3263 -0.2022 -0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6977 1.5379 -2.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 0.7856 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -0.0245 -0.8491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1883 -0.8068 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2625 -2.2545 -0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3390 -0.0935 0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7645 0.1005 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6772 0.7448 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9566 -1.2422 -0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1214 -2.2072 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 -1.5385 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3111 -0.7103 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 1.4844 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 -2.8072 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 -0.1409 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1085 -1.2964 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2159 -1.7650 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 1.9807 -0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7648 0.8479 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 2.5056 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 -0.5745 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 0.3617 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -3.3104 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -0.3854 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 1.0258 -0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5222 -1.3585 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 1.4120 -1.2393 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9422 -0.0742 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 1.3012 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8482 1.2078 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 2.2315 1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6480 0.2331 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -0.2087 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 0.3886 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7331 -2.0057 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -3.2234 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -1.6685 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -1.5474 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 -2.1348 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 -1.1962 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 0.3371 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2635 1.7490 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2676 1.6448 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 -3.4404 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -3.5063 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -1.1157 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.8588 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 -2.3532 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0325 1.7237 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 3.4244 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 2.8123 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.5071 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 -0.7434 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 0.1200 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -0.5720 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 0.6956 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 -3.1656 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3328 -3.3305 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -4.3148 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 -0.7944 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 0.5468 2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 1.7743 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 -1.7533 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 2.3944 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 -0.4730 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0918 -0.9067 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0479 1.1800 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3102 2.2415 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2718 1.4587 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 1.8430 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7656 1.7826 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8847 0.3553 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2052 2.8115 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 2.8428 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 2.1514 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 0.8006 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 0.2459 3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9208 -0.8057 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4199 3.7639 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6846 -0.9167 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 1.7952 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8451 0.2642 0.1624 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 27 1 0 0 0 0
2 82 1 0 0 0 0
3 29 1 0 0 0 0
3 83 1 0 0 0 0
4 30 1 0 0 0 0
4 84 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 31 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 21 1 0 0 0 0
17 26 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 28 2 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,9,19-triol
4.2 InChl
InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
4.3 InChlKey
MRQRSMCZZRLXJG-AGTZBQNOSA-N
4.4 Canonical SMILES
CC1(C2CC=C3CC4(CCC5C(C4CCC3C2(CC(C1O)O)C)(CCC(C5(C)CO)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C2)(CC[C@H]([C@]3(C)CO)O)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 |
| 伸筋草 |
Common Clubmoss Herb |
Herba Lycopodii |
7. 相关靶点
8. 相关疾病
