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
2.7373 -0.4689 0.3654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 -0.9162 1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 1.6709 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 1.5109 -0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -3.4603 1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -5.0872 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9602 5.3212 1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1145 1.8953 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 -0.5729 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 0.3877 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 0.6480 0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0217 -0.6925 0.9926 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2979 -0.3805 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8748 0.5660 -0.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7876 0.5096 1.4959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9002 -1.8958 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 0.2840 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.9053 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 0.1865 -2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -1.6994 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -3.1862 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 -0.0906 -1.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6340 -2.0306 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 3.1297 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 1.8287 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1450 -2.7648 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 0.4507 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 -0.4243 -3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -1.3077 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0856 -2.4771 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -4.2536 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 -4.0429 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 4.2775 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 2.9764 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 0.1040 -3.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -0.7710 -4.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 4.2008 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -0.5068 -4.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 1.3565 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -4.8139 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2350 1.7149 1.3129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0533 -6.3684 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 3.1771 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3931 0.7746 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 5.1711 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 4.1643 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 -1.3160 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 1.5551 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 0.3293 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -1.0306 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 1.4689 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 0.7272 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -2.4517 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 -2.3036 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 3.2488 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 0.8958 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -2.6008 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 0.9319 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -0.6132 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -1.3762 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 -1.2990 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 -2.5942 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 -3.4253 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 -5.2509 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 -0.0211 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 5.2300 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 2.8468 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 0.3119 -3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 -1.2386 -5.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -0.7744 -5.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2382 -4.8394 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -5.1561 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 -5.4800 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4329 1.5629 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -7.0768 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -6.7134 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -6.3871 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5248 3.3589 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0843 3.3771 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2171 0.8847 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0695 -0.2716 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7794 0.9780 2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 6.1599 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8875 4.5149 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0525 4.8455 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9347 5.1892 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 4.0826 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 4.0049 1.7726 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
N-[(2S)-1-[(1R,9R,10R,11S,12S)-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-CQDAKBOLSA-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
CCC(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
