3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
-0.5233 0.3407 -2.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 2.2505 0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 0.4877 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 0.1284 0.8005 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0162 -0.3575 1.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0116 0.0006 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1598 0.7191 1.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9013 -1.6360 1.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6608 1.8493 -0.6808 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7656 2.0570 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0159 -1.1829 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 -1.1563 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 0.6785 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 1.0152 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 1.5423 -1.2608 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2914 -2.9968 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 1.0013 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -0.4862 2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -2.4259 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 -0.8191 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -3.1702 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 0.3895 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -3.0746 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -1.9539 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6715 2.7862 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 1.0148 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8495 2.9984 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 0.8911 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 -1.8206 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 2.7409 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 2.4275 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 2.8298 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6794 -1.1375 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 -1.8583 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 1.1816 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 1.9937 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.7836 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -3.7449 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5604 -3.2656 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 1.8332 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 0.4754 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0374 0.4848 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -1.1523 2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 -0.8936 3.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -2.8819 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -4.2394 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -3.9060 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -3.4561 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -1.7076 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 -2.2570 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 3.6060 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 2.5657 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 3.1354 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 2.4659 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2791 3.1789 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 3.9606 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
14 22 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icosa-13(19),16-diene-17-carboxylate
4.2 InChl
InChI=1S/C23H29NO3/c1-12-10-24-11-14-6-4-13-5-7-15-17(21(26)27-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14,16,18H,4-11H2,1-3H3/t12-,14-,16-,18-,22-,23+/m1/s1
4.3 InChlKey
ABIPGLGIPJKDMN-ZTOHPJANSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CC4
4.5 lsomeric SMILES
C[C@@H]1CN2C[C@H]3CCC4=C5C(=C(C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CC4
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
