3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 62 0 1 0 0 0 0 0999 V2000
4.4741 0.3570 0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 2.7723 0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -2.5885 2.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 2.9017 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.5344 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 0.8600 -0.3863 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3342 -1.5350 -1.4420 N 0 0 2 0 0 0 0 0 0 0 0 0
3.2552 -0.1094 0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0675 -0.0098 1.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9067 0.8058 0.6673 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0013 0.0689 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3659 -1.3962 0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9674 1.1732 -0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2906 2.1012 -0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5686 -1.3199 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -1.3446 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1862 -1.8032 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 -2.4200 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6167 2.5730 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -1.2970 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 2.9697 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 0.0002 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -2.7363 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.2377 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8119 -2.3198 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 0.3045 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 -1.4016 -2.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -2.0273 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -0.7233 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 2.3723 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 0.5672 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3162 1.0893 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 0.1099 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5211 1.1605 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 1.9006 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 -1.1487 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 -2.1393 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 -1.2317 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -2.2084 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -2.0881 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -3.3798 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7606 3.2439 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 2.9188 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 3.7222 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1422 3.5251 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 -3.2316 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 -3.4955 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -3.3346 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -0.4277 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -2.1857 -3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -1.4494 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 -2.8161 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 -0.5204 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 3.3934 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 2.0307 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6003 2.3682 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 24 2 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,8R,11R,23R,24R,25S)-16-methoxy-4-methyl-7,10-dioxa-4,14-diazaheptacyclo[12.6.5.01,25.06,8.06,23.011,24.015,20]pentacosa-15(20),16,18-triene-13,21-dione
4.2 InChl
InChI=1S/C23H26N2O5/c1-24-7-6-22-12-4-3-5-14(28-2)20(12)25-18(27)9-15-19(21(22)25)13(8-16(22)26)23(11-24)17(30-23)10-29-15/h3-5,13,15,17,19,21H,6-11H2,1-2H3/t13-,15-,17-,19+,21+,22-,23+/m1/s1
4.3 InChlKey
IFOYLWILHMGLMS-BFRQYSRCSA-N
4.4 Canonical SMILES
CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)[C@@]6(C1)[C@H](O6)CO[C@@H]5CC(=O)N4C7=C3C=CC=C7OC
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
