3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
-5.7385 -2.5756 -1.6753 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9691 2.0224 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -0.4258 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 -3.1746 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4141 3.5926 -1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 4.0126 -0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9347 -2.3586 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 0.5330 -0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -2.1765 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 3.0885 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 0.2411 0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2776 1.3203 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1644 1.7301 0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7128 -3.3495 0.9655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0614 1.1586 -0.4801 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1573 -3.5141 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -2.2421 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8372 -1.1228 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 -1.6606 -0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6176 1.9754 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 0.5713 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 -0.4609 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -2.8957 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 2.9221 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 4.0565 0.4541 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1956 -4.6709 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 1.3468 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3600 -2.3664 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.8163 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 0.5297 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 3.3779 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 -2.7378 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 4.7502 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6911 -0.2203 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1108 0.7986 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.2944 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 -0.2754 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1287 -1.3219 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 0.2671 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 1.3384 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 2.3035 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 1.5940 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 -2.6083 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 0.1492 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 -4.2851 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 -3.8998 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -1.1744 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 -1.3620 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 2.1876 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 2.8862 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 0.6048 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -0.1772 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9935 1.5461 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 -2.0264 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 4.7905 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -5.0200 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -4.5591 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 -5.4507 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 0.5507 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 1.3417 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 2.3039 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 2.4356 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0526 -3.2138 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9168 -1.4877 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 -2.5394 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 -0.4696 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 0.8450 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 1.2094 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 -3.0805 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -2.3703 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 -3.6103 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4676 4.0335 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 5.5029 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 5.2487 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 -0.1931 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 1.6074 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4083 -0.2907 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9656 -2.9953 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 31 2 0 0 0 0
7 38 1 0 0 0 0
7 78 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
14 43 1 0 0 0 0
15 27 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
19 48 1 0 0 0 0
20 29 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
25 31 1 0 0 0 0
25 33 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 37 2 0 0 0 0
35 76 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
4.2 InChl
InChI=1S/C28H40ClN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10+/t16-,17-,18-,19-,20-,23+/m0/s1
4.3 InChlKey
OPLOVLRXJSYWJZ-SVSKSJJFSA-N
4.4 Canonical SMILES
C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=CC(=C(C=C2)O)Cl)C)C
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
