3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-0.4938 -1.4501 2.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -0.4572 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4117 -2.3536 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 1.1711 3.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 -2.0646 -1.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 4.5791 -2.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2437 2.3109 -2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 -3.5232 -2.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0624 0.6575 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1892 -1.2933 0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 1.7666 1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6278 0.8152 1.8437 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3690 -0.7043 1.4559 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0726 2.0335 0.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2310 -0.1649 1.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6393 1.8632 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -0.9593 0.9348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1874 0.5058 0.6076 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6844 0.9549 2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 1.3727 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 -0.9210 0.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4732 -1.2744 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 0.4271 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 3.0641 2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 3.3535 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 3.0217 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 1.9349 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 -0.8259 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5569 -2.0307 1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -2.0393 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 3.3086 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 -0.4991 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -2.6054 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5545 -1.2986 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2123 -1.4131 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7068 0.7472 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -2.2456 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3619 -0.6602 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 4.7217 -3.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5199 -1.7664 -2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -3.4597 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 -4.5995 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 0.7977 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 1.2454 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -0.8359 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 -0.7510 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 0.7687 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 1.4968 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 2.3567 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0598 0.2588 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 0.9254 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 3.6677 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 3.6955 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 2.8449 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 3.5130 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 4.2193 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 3.9998 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 3.0570 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 2.9023 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 1.2050 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 2.9363 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 1.6930 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -0.0484 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 -1.1807 3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 -1.7978 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 -2.1479 2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -3.0054 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -2.3437 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 -2.5017 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -2.4867 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3083 1.7454 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4147 -0.8986 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 5.7764 -3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 4.1330 -4.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 4.4157 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -2.3663 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8795 -0.7392 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4451 -1.7835 -2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 -3.6888 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0603 -5.5014 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6460 -4.7949 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -4.4297 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 69 1 0 0 0 0
4 19 2 0 0 0 0
5 28 1 0 0 0 0
5 33 1 0 0 0 0
6 31 1 0 0 0 0
6 39 1 0 0 0 0
7 31 2 0 0 0 0
8 33 2 0 0 0 0
9 36 1 0 0 0 0
9 38 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 2 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 31 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 63 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 68 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
37 40 1 0 0 0 0
37 41 2 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
41 42 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5R,6R,11R,12R,13S,14R,16S)-6-(furan-3-yl)-11,12-dihydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-14-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C32H40O10/c1-8-16(2)28(37)42-27-23-24(35)31(6,19(29(27,3)4)13-21(33)39-7)18-9-11-30(5)20(32(18,38)25(23)36)14-22(34)41-26(30)17-10-12-40-15-17/h8,10,12,14-15,18-19,23,25-27,36,38H,9,11,13H2,1-7H3/b16-8+/t18-,19+,23+,25-,26+,27-,30-,31-,32-/m1/s1
4.3 InChlKey
JRGGKFVQMVWASB-OISXIAHKSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@H]([C@]3([C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O)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
