3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 1 0 0 0 0 0999 V2000
1.0620 1.9542 -1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 3.0286 0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 1.5974 0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 -0.7024 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 -1.9002 0.2684 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6770 -0.6560 -0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1967 -0.5275 -0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8838 0.4515 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6546 -1.8702 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 0.6990 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 1.8204 -0.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4677 -2.8036 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 1.9649 -0.0678 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6048 0.1294 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 -2.3597 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0059 -1.2424 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 1.1303 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -1.5782 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 0.7547 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 -0.5579 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 0.6675 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4035 -0.7343 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -0.4430 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 0.4164 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -1.7828 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5645 -2.2367 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 0.5693 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 0.8296 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 2.6344 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 -3.1672 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4844 -3.6587 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3718 2.2614 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -3.1794 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -2.7340 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 2.1741 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 1.3528 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6836 -2.6089 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 3.1257 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 0.9399 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 0.7496 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 36 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,15R,17S,18S,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
4.2 InChl
InChI=1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14+,15-,16-/m1/s1
4.3 InChlKey
VJILFEGOWCJNIK-MGRBZGILSA-N
4.4 Canonical SMILES
C1CN2CC3=CC4=C(C=C3C5C2C1CC(C5O)O)OCO4
4.5 lsomeric SMILES
C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2[C@H]1C[C@@H]([C@H]5O)O)OCO4
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
