3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 93 0 1 0 0 0 0 0999 V2000
2.8612 -0.2868 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -1.5331 -2.3188 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 1.1246 -2.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 1.2346 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -3.9507 -1.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 -4.7836 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 5.4675 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 1.2803 -1.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 -0.8437 -0.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 0.3054 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 0.6718 -0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5376 -1.0198 -1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2801 -0.4261 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6005 0.7462 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4122 0.1432 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4720 -2.0683 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 0.0752 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 1.9621 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 0.7577 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -1.6192 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -3.4444 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 -0.5430 -0.9663 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5580 -2.2265 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1111 1.9111 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 3.1912 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 -2.5255 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8242 1.2541 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 0.2716 2.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -1.9142 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 -2.7262 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 -4.3526 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2478 -3.8940 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 3.0889 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 4.3691 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 1.2643 4.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 0.2817 4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1778 4.3179 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 0.7781 4.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7411 1.1600 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 -5.3709 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3221 1.9750 0.6979 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8147 -6.1694 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7924 2.3538 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4752 3.2362 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 5.3424 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6911 1.1338 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.1971 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 1.6877 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 -0.1794 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 -1.8829 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 0.6897 -3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -0.0394 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 -2.2968 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 -2.7892 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 0.9708 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 3.2840 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3447 -2.1675 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 1.6501 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -0.0873 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -2.3564 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 -1.8940 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -3.8055 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 -2.4898 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 -5.4150 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 0.2643 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9095 2.9769 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 5.3235 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 1.6532 4.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 -0.0884 4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 0.7885 5.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -5.8352 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -5.8027 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 -5.5891 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2630 1.3769 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 -6.7292 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8468 -6.4661 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8731 -6.4446 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1555 2.9505 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8862 2.9797 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4936 3.8605 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 3.8349 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 2.9802 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7019 6.3531 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5585 4.7817 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 4.9211 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6146 0.4765 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4419 0.5523 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7354 1.4494 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 50 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 17 2 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 32 1 0 0 0 0
6 42 1 0 0 0 0
7 37 1 0 0 0 0
7 45 1 0 0 0 0
8 39 2 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 22 1 0 0 0 0
10 39 1 0 0 0 0
10 65 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 26 1 0 0 0 0
21 31 2 0 0 0 0
22 29 1 0 0 0 0
22 52 1 0 0 0 0
23 30 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 33 1 0 0 0 0
24 55 1 0 0 0 0
25 34 2 0 0 0 0
25 56 1 0 0 0 0
26 32 2 0 0 0 0
26 57 1 0 0 0 0
27 35 1 0 0 0 0
27 58 1 0 0 0 0
28 36 2 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 37 2 0 0 0 0
33 66 1 0 0 0 0
34 37 1 0 0 0 0
34 67 1 0 0 0 0
35 38 2 0 0 0 0
35 68 1 0 0 0 0
36 38 1 0 0 0 0
36 69 1 0 0 0 0
38 70 1 0 0 0 0
39 41 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
41 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
43 46 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(2S)-1-[(1S,9S,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
4.2 InChl
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21-,28-,29+,31-,34+,35+,36+/m0/s1
4.3 InChlKey
KPCVKSYNYMIDEN-JQCYSCQSSA-N
4.4 Canonical SMILES
CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
4.5 lsomeric SMILES
CC[C@H](C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6
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
