3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.2355 2.8798 0.9178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 0.3303 1.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 1.9544 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -1.1280 -1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -2.2297 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 0.7660 -2.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 -0.0941 2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -0.5248 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7364 0.2171 0.9487 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5541 1.3379 0.1473 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8036 0.4593 0.5289 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5352 2.3975 -0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8401 1.9067 0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2661 0.8167 -1.1236 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3404 -1.2103 0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1351 -0.4192 -0.8991 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0230 -1.4253 -0.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4674 -0.4275 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 0.4457 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 0.1969 -2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 -0.3384 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -0.4070 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -0.0474 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -1.6721 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 0.7869 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 -0.6276 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -3.4163 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -0.9941 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 0.4667 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 3.0753 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6644 2.2145 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 1.5991 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -1.3365 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -0.6684 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 -2.4512 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 -0.0330 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -1.4656 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 1.4179 2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 0.4038 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 -0.3281 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 2.7393 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 -0.1193 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 -1.9749 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 -1.5975 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3160 -2.4708 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 0.6006 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 1.7679 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0007 0.8513 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 -4.1540 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -3.8392 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -3.2340 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 -0.1207 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 -1.7589 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -1.4124 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8805 0.6741 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4505 1.4058 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3695 0.1157 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 20 2 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3S,3'Z,5R,6S,7R,8S,9R,12S)-2-hydroxy-8-methoxy-3'-(1-methoxyethylidene)-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
4.2 InChl
InChI=1S/C21H28O8/c1-8(2)11-12-18(23)27-13(11)14(26-6)19(4)20(15-16(28-15)21(12,19)24)7-10(9(3)25-5)17(22)29-20/h8,11-16,24H,7H2,1-6H3/b10-9-/t11-,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1
4.3 InChlKey
XNLVUHNJGQSSNW-KXFQNFGVSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(C/C(=C(\C)/OC)/C(=O)O4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC
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
