3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
4.1635 0.3355 0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.2470 -1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 1.9632 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 2.7175 1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -2.4280 -0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8253 -1.2872 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 -2.4552 0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -0.3040 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7965 -2.4503 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -0.1550 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8277 0.5705 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3221 0.2519 0.7348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0832 -0.0481 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 1.7593 0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5691 2.0912 -0.1929 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1786 -1.7021 0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1243 2.4032 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -1.0240 -0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7025 -1.9566 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 0.2904 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 -0.7313 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9112 -0.4386 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 0.8091 -2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 2.6477 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -0.2505 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 1.1116 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -1.1251 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 1.6272 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4857 -0.6783 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 -0.5859 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 0.7544 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 3.0731 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 1.0126 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -1.2662 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 -3.2849 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 0.1624 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 2.5775 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -2.1495 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 3.4936 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 2.1293 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -1.8099 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -2.9997 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 1.3160 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 0.1941 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 -0.3250 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -1.7130 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 -0.8296 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 0.3623 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -1.3390 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 -0.7091 -3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 1.6807 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 1.1520 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4306 0.2161 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 2.2210 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 3.6380 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6756 2.8053 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 3.6704 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -3.3722 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 -1.0234 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0482 -0.9634 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 0.4107 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 3.6869 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 3.3476 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8251 3.3332 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 1.6773 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3751 1.3666 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -4.3236 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -3.0286 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -3.1882 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 57 1 0 0 0 0
5 16 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 35 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 36 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 34 1 0 0 0 0
31 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4R,16S,17S,18S,20R)-2,18-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one
4.2 InChl
InChI=1S/C26H34O9/c1-12-14-11-32-21(29)18(14)20(30-6)13-8-15-23(4,33-19(12)13)9-17(28)26-22(2,3)34-25(31-7,35-26)10-16(27)24(15,26)5/h15-17,27-28H,8-11H2,1-7H3/t15-,16+,17-,23-,24+,25-,26+/m1/s1
4.3 InChlKey
UHBMKIHOBUKYRH-BTGRCBDKSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C3=C1O[C@@]4(C[C@H]([C@]56[C@@]([C@@H]4C3)([C@H](C[C@](O5)(OC6(C)C)OC)O)C)O)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
