3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
3.3450 -1.6606 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 0.8907 -1.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 0.6969 1.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 -0.9404 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 1.9168 1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 -4.3958 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 0.0124 -0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 2.2354 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 0.0374 3.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 -2.9295 1.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7397 2.5943 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7993 0.4906 -1.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.4306 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3378 -1.0568 0.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1976 -0.8013 -0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6987 -0.5639 0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0265 -0.5512 0.7835 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8512 0.7467 -1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3643 -2.6016 -0.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1924 -1.5627 0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4188 0.9328 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7359 -2.9850 -1.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0447 0.0607 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.2605 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 -1.3683 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9712 -0.5646 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2962 1.2917 -1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0264 0.6655 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -3.4922 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 1.9660 -1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 1.2003 -2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.9003 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 1.0811 -4.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 -1.7465 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 2.6788 1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 2.3575 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 1.6835 -1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 -0.9638 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 3.6592 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 2.7770 -2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -0.6578 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -1.3059 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 1.6712 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -2.8432 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 -2.3542 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 1.0205 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -2.7379 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 -2.9549 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -1.5303 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9025 -0.5737 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5405 -1.9664 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9076 -2.0375 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 0.1552 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 -1.5451 2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -0.3291 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 0.4020 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 0.1247 -3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -3.5717 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -4.5125 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -3.1533 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 2.9606 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 2.1631 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -4.6045 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7844 0.4834 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 0.6056 -4.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 2.0737 -4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 2.9313 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 2.7369 3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8268 2.4843 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 -0.6263 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -1.6024 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 -0.1116 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 3.1378 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 4.4120 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 4.1723 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 3.4039 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 3.3731 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 2.3356 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 63 1 0 0 0 0
7 23 2 0 0 0 0
8 27 1 0 0 0 0
8 37 1 0 0 0 0
9 32 2 0 0 0 0
10 34 2 0 0 0 0
11 35 2 0 0 0 0
12 37 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
18 28 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
32 36 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17R)-2,9,10-triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
4.2 InChl
InChI=1S/C28H38O12/c1-12-9-19(35-14(3)29)23(37-16(5)31)26(7)20(36-15(4)30)11-18(33)13(2)22(26)24(38-17(6)32)28-21(10-12)39-25(34)27(28,8)40-28/h10,13,18-24,33H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22+,23-,24-,26-,27-,28-/m0/s1
4.3 InChlKey
MXIDZAWPMIVXFC-JSUURTJWSA-N
4.4 Canonical SMILES
C[C@H]1[C@H](C[C@@H]([C@]2([C@H]1[C@@H]([C@@]34[C@H](/C=C(\C[C@@H]([C@@H]2OC(=O)C)OC(=O)C)/C)OC(=O)[C@@]3(O4)C)OC(=O)C)C)OC(=O)C)O
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
