3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-3.1608 -2.7410 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -1.6733 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4123 0.7740 -1.3991 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6219 1.7817 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2331 -0.7035 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6111 0.0776 0.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8353 -1.1215 0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8065 1.5141 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5992 1.2177 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -1.0882 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8656 1.0740 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5766 0.6067 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 1.0812 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -0.1128 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -2.3706 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 -0.1468 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 0.6556 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 1.0515 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 -1.0759 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 0.1958 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 1.3601 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -0.7780 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 0.4215 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 -1.2384 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -0.1859 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -1.3646 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 2.5908 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9346 0.9448 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 2.1223 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -1.0744 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 -2.1047 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2880 0.5844 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0036 2.1540 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -3.2003 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -2.2011 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 2.6914 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 1.0685 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 -3.5364 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3666 -2.0138 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 1.0235 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -0.6450 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 -0.1502 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 2.2940 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 0.6452 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 -1.3139 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 38 1 0 0 0 0
2 22 1 0 0 0 0
2 45 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,13R,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
4.2 InChl
InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1
4.3 InChlKey
VTVQHYQGTTVKDE-CCUKBNNFSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)O)CO
4.5 lsomeric SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=C4C=C(C=C5)O)CO
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
