3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-0.7800 -2.1094 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9089 -1.1388 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 -2.1673 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 -2.6290 -0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9367 -2.5318 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 1.3646 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7416 1.3912 0.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3390 -0.0884 -0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8894 -0.2919 -0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6926 0.8284 0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6952 2.3706 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 0.2679 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 0.3610 -0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7196 1.7952 -0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4102 2.7803 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 2.2374 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9044 2.8237 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 0.7236 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 -1.7087 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6676 1.7931 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -1.0801 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 -0.3557 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 1.1518 1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 1.8580 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 -0.8282 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -0.2709 -1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -0.5849 0.8392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9247 0.5235 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6233 -0.7300 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7905 -1.8125 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 2.1804 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8620 1.4172 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9321 1.3694 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 -0.6857 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 -1.9119 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6606 -2.9101 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1172 -3.4019 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -0.3581 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 0.6476 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 3.4007 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 2.2406 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 -0.2078 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 3.5380 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 3.1192 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 2.9890 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3074 2.4903 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 3.8363 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 2.6679 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -1.8830 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -2.5125 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 2.8638 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 1.2569 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 1.6410 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 0.2676 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -1.2932 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 1.1436 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 1.9441 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 0.1941 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 2.1499 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7466 2.6374 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 -1.6079 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 -0.7257 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -0.8310 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 0.7364 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9423 0.2437 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 0.6554 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 2.0714 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 3.2190 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 1.5453 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9524 1.3078 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 0.9833 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 2.4900 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0256 1.2901 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 2.4356 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 0.8898 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0148 -0.8512 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 0.2327 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -1.5177 2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -3.9647 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2064 -3.4841 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7230 -3.4119 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 -4.2456 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 5 1 0 0 0 0
2 29 1 0 0 0 0
3 35 1 0 0 0 0
3 37 1 0 0 0 0
4 35 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 25 2 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 29 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 30 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 2 0 0 0 0
30 36 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,5S,8S,10R,14R,15S,23R)-1,2,5,8,15,22,22-heptamethyl-13-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-8-carboxylate
4.2 InChl
InChI=1S/C32H45NO4/c1-27(2)23-9-10-32(7)24(30(23,5)16-19-18-33-37-25(19)27)22(34)15-20-21-17-29(4,26(35)36-8)12-11-28(21,3)13-14-31(20,32)6/h15,18,21,23-24H,9-14,16-17H2,1-8H3/t21-,23-,24+,28+,29-,30-,31+,32+/m0/s1
4.3 InChlKey
YKCYCQSFKWWXPA-COCIYFACSA-N
4.4 Canonical SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC6=C(C5(C)C)ON=C6)C)C)(C)C(=O)OC
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
