3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
0.6131 3.3481 -1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 -0.3949 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -3.3622 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -1.2017 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2960 2.8211 -0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5677 1.9224 -1.2554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8110 1.3065 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 3.0257 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 3.2232 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 -0.0022 0.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6726 2.7315 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 -1.1724 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -0.3934 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 1.2949 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3949 -1.2977 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 0.3813 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 -2.2489 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 -0.9978 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -2.2032 -0.7384 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0390 -0.7183 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -2.1733 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -0.4663 2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 0.6306 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -3.3982 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 -0.6550 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 1.3803 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 1.1103 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 2.0152 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 2.4079 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 4.0707 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 3.4667 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 2.4350 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 4.1328 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.1901 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 3.0275 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 3.3662 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -2.1190 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 -1.0401 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.9791 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -0.5291 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -1.0713 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -1.1184 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 -1.3396 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 -3.1109 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -2.1855 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 -0.2378 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -0.7668 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 0.0472 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 1.6756 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 0.3331 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 -3.3622 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3496 -3.4058 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -4.3518 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -3.2729 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5078 -1.7240 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5111 -0.0704 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1730 -0.3515 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 54 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 22 2 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
4.2 InChl
InChI=1S/C21H32O4/c1-14-7-6-12-21(4)19(25-21)13-17(16(3)20(23)24-5)10-9-15(2)18(22)11-8-14/h7,9,17-19,22H,3,6,8,10-13H2,1-2,4-5H3/b14-7+,15-9+/t17-,18+,19+,21+/m1/s1
4.3 InChlKey
XVTNEMOULYSXGF-HSYXWWLASA-N
4.4 Canonical SMILES
C/C/1=C\CC[C@]2([C@@H](O2)C[C@@H](C/C=C(/[C@H](CC1)O)\C)C(=C)C(=O)OC)C
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
