3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 65 0 1 0 0 0 0 0999 V2000
0.5539 2.6187 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 -0.9951 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 -1.9779 -0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 -0.5109 0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 -0.1393 1.1690 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.1100 0.1410 -0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6209 1.3532 -0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1323 2.5455 0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2164 0.4324 -1.6508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7993 -0.7132 0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4038 1.2048 -0.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9277 0.9487 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -0.6476 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -2.0893 0.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2982 2.9143 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 2.8728 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 -0.9491 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 2.6737 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 0.4186 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 1.9173 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3126 -0.1733 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 -2.0500 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -2.5519 1.2895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7633 1.2243 -2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -1.2463 1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 -3.5653 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -0.8747 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7873 -2.7814 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 1.2866 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 -0.3610 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 -1.7310 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -2.8047 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 3.9877 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 2.4155 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 2.7000 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 3.9209 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.3596 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5101 -0.7891 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 3.1121 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7679 3.2699 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 1.0736 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 -0.3383 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 1.4241 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 2.4951 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -1.9819 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -3.0206 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -3.0235 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4480 2.2476 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 1.3004 -3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 0.7273 -3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 -1.1748 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -1.1959 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -1.7129 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 -3.1395 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6541 -3.9252 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -4.4309 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 -3.6236 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -3.1697 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6696 -2.1972 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 53 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 27 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 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
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,5S,6R,9S,10S,13R,19R)-2-hydroxy-5,9-dimethyl-20-oxa-3-azaheptacyclo[11.5.2.13,10.01,9.02,6.013,19.016,19]henicos-16-ene-17-carboxylate
4.2 InChl
InChI=1S/C23H31NO4/c1-13-11-24-12-14-4-8-20-9-6-17-15(18(25)27-3)10-21(22(17,20)28-20)19(14,2)7-5-16(13)23(21,24)26/h13-14,16,26H,4-12H2,1-3H3/t13-,14-,16-,19+,20-,21+,22+,23-/m1/s1
4.3 InChlKey
BJFLVMROQKHALJ-UQAUQSQVSA-N
4.4 Canonical SMILES
C[C@@H]1CN2C[C@H]3CC[C@@]45CCC6=C(C[C@@]7([C@]64O5)[C@]3(CC[C@H]1[C@@]72O)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
