3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
3.1629 -0.3398 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1115 -0.9644 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4563 -2.1613 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 1.0967 -0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3571 0.1049 -1.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6154 -0.5121 -0.4854 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6094 0.6209 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5728 1.4696 -1.0566 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7681 -0.8175 -1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 2.2594 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 0.1597 -1.7956 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9136 0.0382 0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9340 1.7666 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -1.4851 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7984 0.4652 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 -1.1872 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 1.8040 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 1.1463 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -1.8376 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 -0.3945 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 0.7636 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 -1.6535 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 0.6553 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 -0.5074 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1113 3.1233 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 0.6035 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -0.5674 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6985 -0.7536 1.3790 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7303 -0.9676 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 -1.9285 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 0.6586 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -1.0826 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 1.0823 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 2.2282 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -1.5817 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 -1.3366 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 2.7880 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1508 2.9970 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 0.3429 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 1.4547 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 2.6235 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -2.4068 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -1.0636 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 1.2124 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0410 0.0602 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -0.3578 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 1.5924 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 1.9594 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -2.6874 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8032 -1.0935 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4191 0.4639 2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -0.8938 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1559 -2.4440 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8601 -2.1193 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4449 0.3616 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 1.4796 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9477 -0.1693 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 3.2690 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 3.9289 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 3.2300 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 0.4389 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4829 1.5171 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 -1.4963 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -0.4004 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7325 -0.2193 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 0.1541 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -0.1281 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7306 -1.0708 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0575 -1.7406 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 -2.0717 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -2.8645 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -2.0141 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 29 1 0 0 0 0
3 72 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 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
15 46 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,8S,9S,12S,13R,16S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
4.2 InChl
InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1
4.3 InChlKey
KIDQUNOGEXTBNB-WIMXQSBWSA-N
4.4 Canonical SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC=C5[C@@]4(CC[C@@H](C5)O)C)C)CC[C@@H](C)CO
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
