3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98101 0 1 0 0 0 0 0999 V2000
-4.4623 1.8550 0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.0033 -1.3182 3.0076 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -3.3359 -1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -1.2434 -0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7735 -3.3167 0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 -0.2177 2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 1.5468 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 0.7451 -4.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8909 -3.4340 1.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -2.0179 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3665 -4.6421 1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 4.0497 1.7585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 -1.3607 1.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 1.6395 -2.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 -3.1525 0.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -1.9405 -1.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2705 -2.7649 -0.6363 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6421 -3.3822 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3960 -1.1051 -1.9367 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5514 -2.5637 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9428 -1.6706 -2.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -4.8284 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -1.1815 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.3899 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 -0.4719 0.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3798 0.8698 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2598 0.9930 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9269 -2.7395 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4640 -1.7146 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2501 -1.8206 0.3400 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2848 1.7835 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 2.5662 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 1.5224 -2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 -1.3881 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 2.7189 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0946 2.4281 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 3.3042 -1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 2.8388 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 -4.2442 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 -3.4865 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 3.5201 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 4.2817 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 5.0612 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 4.3304 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 3.7929 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 4.5105 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7803 -2.3067 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 4.5911 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -2.7522 2.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7285 5.0616 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -2.6254 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -3.4794 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.4755 -2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -2.4756 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -2.5507 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 -0.8730 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4998 -1.3437 -3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 -4.8513 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -5.3461 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -5.4075 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 -0.6035 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 -1.2920 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.8626 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 0.5957 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0271 0.6358 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -0.9366 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 0.2566 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -1.1126 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 1.6206 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6285 1.3175 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 2.4521 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 0.6539 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 -1.4445 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 -0.3518 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5035 -2.0232 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9538 2.8570 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6430 2.9307 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6062 3.1948 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8165 1.8706 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0743 3.1624 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -4.3371 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 -5.1974 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 -4.0605 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 3.4170 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 5.2832 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4856 6.0478 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 5.2527 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1676 -1.7354 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 -1.6698 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 5.6624 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 4.0753 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 4.2682 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 -3.3114 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8520 -3.4081 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 6.0384 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4526 5.0942 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 4.8419 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0262 -2.0116 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 49 1 0 0 0 0
2 98 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 67 1 0 0 0 0
7 26 1 0 0 0 0
7 36 1 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 29 2 0 0 0 0
11 40 2 0 0 0 0
12 45 1 0 0 0 0
12 50 1 0 0 0 0
13 25 1 0 0 0 0
13 28 1 0 0 0 0
13 66 1 0 0 0 0
14 27 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 30 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 27 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
29 30 1 0 0 0 0
30 34 1 0 0 0 0
30 68 1 0 0 0 0
31 35 2 0 0 0 0
31 69 1 0 0 0 0
32 37 1 0 0 0 0
32 38 2 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 41 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 42 2 0 0 0 0
37 80 1 0 0 0 0
38 45 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 47 1 0 0 0 0
41 44 2 0 0 0 0
41 84 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 44 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
44 48 1 0 0 0 0
45 46 2 0 0 0 0
46 87 1 0 0 0 0
47 49 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
49 94 1 0 0 0 0
50 95 1 0 0 0 0
50 96 1 0 0 0 0
50 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
4.2 InChl
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
4.3 InChlKey
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
4.4 Canonical SMILES
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
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
