3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 81 0 1 0 0 0 0 0999 V2000
1.4181 -1.0678 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 0.6421 -3.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 0.5799 2.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.9506 2.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 3.4334 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 4.2040 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -5.4170 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 3.8022 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0461 1.7265 0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -1.2271 -1.8508 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 1.8511 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -1.4938 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0885 -3.0396 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 -0.5705 0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7939 0.6791 -0.6102 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1490 -2.3388 -2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -3.4799 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 0.0744 -2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 1.1725 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -3.4948 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -3.6153 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -2.6989 -3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9586 -2.0003 -3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 0.3077 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -0.3583 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 2.6345 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 3.0276 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 1.8242 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 -4.2564 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -4.3772 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 0.6789 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -4.7374 1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7506 2.8011 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 0.8082 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 0.2716 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 1.4386 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 0.8818 3.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 2.7618 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 0.7688 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0994 0.6238 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 1.7909 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 1.9331 4.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8373 1.7456 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 1.3834 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 1.2767 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 -0.9517 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -3.5988 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -4.4490 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -3.1648 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -3.3979 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -2.8910 -2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 -1.8830 -4.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -3.5919 -4.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -1.6994 -3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -2.8610 -4.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -1.1676 -4.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -4.5346 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -4.7533 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 0.0233 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2750 -0.3191 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 1.7571 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 1.2582 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -0.0274 4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 3.5159 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6774 -0.0224 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 0.2746 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 2.3808 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 2.8523 3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 1.5908 3.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 2.1672 5.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 1.7147 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 4.3784 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7365 1.6396 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 0.1833 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2540 1.7088 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 37 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 27 2 0 0 0 0
7 32 2 0 0 0 0
8 33 1 0 0 0 0
8 72 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 24 2 0 0 0 0
19 26 1 0 0 0 0
20 29 2 0 0 0 0
20 49 1 0 0 0 0
21 30 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 31 1 0 0 0 0
26 27 1 0 0 0 0
28 33 1 0 0 0 0
28 34 2 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
33 38 2 0 0 0 0
34 39 1 0 0 0 0
34 59 1 0 0 0 0
35 40 1 0 0 0 0
35 60 1 0 0 0 0
36 41 2 0 0 0 0
36 61 1 0 0 0 0
37 42 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 43 1 0 0 0 0
38 64 1 0 0 0 0
39 43 2 0 0 0 0
39 65 1 0 0 0 0
40 44 2 0 0 0 0
40 66 1 0 0 0 0
41 44 1 0 0 0 0
41 67 1 0 0 0 0
42 68 1 0 0 0 0
42 69 1 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
45 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (1R,14S)-7-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-11,11-dimethyl-5,6,6',9-tetraoxospiro[2-oxa-7,10-diazatetracyclo[6.5.1.01,10.04,8]tetradec-3-ene-13,3'-cyclohexa-1,4-diene]-14-carboxylate
4.2 InChl
InChI=1S/C34H30N2O9/c1-5-44-29(41)27-33-24(25(39)28(40)35(33)22-8-6-7-9-23(22)38)26(19-10-12-21(43-4)13-11-19)45-34(27)32(16-14-20(37)15-17-32)18-31(2,3)36(34)30(33)42/h6-17,27,38H,5,18H2,1-4H3/t27-,33?,34+/m0/s1
4.3 InChlKey
AGFVLLUZTXVFCL-FNHRJEOVSA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1[C@@]23C4(CC(N2C(=O)C15C(=C(O3)C6=CC=C(C=C6)OC)C(=O)C(=O)N5C7=CC=CC=C7O)(C)C)C=CC(=O)C=C4
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
