3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
-2.0107 1.9270 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1087 1.6781 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 -1.7761 1.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 0.0929 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -1.9068 1.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 3.7045 -1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -3.8019 2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6146 -0.5726 0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6383 -0.9884 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1533 0.9052 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 -1.5983 -1.0807 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0207 -0.1842 -1.2904 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0185 -1.3993 -0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4350 0.0331 -1.8030 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9480 -0.3265 -1.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1864 0.7481 -2.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1558 1.0094 -1.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5075 -2.2786 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4067 -0.6108 -0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3773 1.5733 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -2.0781 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 -2.7592 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 -2.4556 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 0.0098 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 -0.4852 -3.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.8957 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -0.5258 1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5291 -2.7635 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 0.7266 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 0.2568 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 0.7252 0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6420 1.4951 -1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 3.0302 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4796 -0.1822 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6985 -2.6512 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 0.0259 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 -1.2691 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 3.5804 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5098 -1.9914 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8217 0.0068 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4831 0.8063 2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8954 -1.8537 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 2.8287 2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 4.7096 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 5.4813 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 0.2557 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 -0.9478 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 0.3735 -3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 1.6705 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -3.3569 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4111 -0.5990 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 2.0485 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 2.0068 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2154 -2.6913 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -2.4645 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 -3.5397 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 -3.0747 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 -1.8618 -3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6546 -3.2168 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -3.0132 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 -0.1132 -3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 -0.1477 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 -1.5730 -3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -0.1294 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -1.6762 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -1.3216 -3.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -0.3333 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 -3.7772 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -2.5199 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1168 1.1393 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -0.3319 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 1.7446 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 2.4768 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.6887 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 0.9655 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 -1.6913 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -0.9557 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -2.5187 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -2.0248 3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8633 0.2592 3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4782 0.9522 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 1.7918 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9028 -2.8669 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3520 -1.8513 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 1.9232 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 2.5346 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 3.4168 3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 5.1570 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 5.6344 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 6.4641 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3730 4.9869 3.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 33 1 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 33 2 0 0 0 0
7 35 2 0 0 0 0
8 36 2 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
10 40 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 29 2 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 34 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 38 1 0 0 0 0
34 37 2 0 0 0 0
34 40 1 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
37 76 1 0 0 0 0
38 43 1 0 0 0 0
38 44 2 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 45 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17,19-diacetyloxy-1,9,11,16-tetramethyl-8-(5-oxo-2H-furan-4-yl)-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C35H46O10/c1-9-17(2)31(38)45-30-28-29-33(6,16-42-28)25(43-19(4)36)15-26(44-20(5)37)34(29,7)24-11-13-40-23-14-22(21-10-12-41-32(21)39)18(3)27(23)35(24,30)8/h9-10,22-26,28-30H,11-16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,28-,29+,30-,33-,34+,35-/m1/s1
4.3 InChlKey
RSCVHKUJNYXHPQ-BAYFQJDRSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OCC4)C6=CCOC6=O)C)C)C)OC(=O)C)OC(=O)C)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
