3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-4.1963 -0.1847 -0.7453 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7287 3.7392 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -0.8376 -1.9052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 2.8218 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5738 -2.3125 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2410 -0.9302 -0.0738 N 0 3 2 0 0 0 0 0 0 0 0 0
-0.6505 0.2401 -0.9668 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6535 1.0247 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3970 0.0119 0.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4757 -0.7001 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 -1.6495 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 -0.6788 1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 -0.6355 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 1.2895 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0920 -1.0685 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 2.1459 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 -1.9386 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8094 2.3097 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1562 2.7317 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -1.0782 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 -1.8727 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 -1.8844 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -2.2762 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 3.2117 2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -1.4786 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3930 1.5209 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1575 0.5328 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 -1.2972 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 -0.0929 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -2.1648 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 -2.4085 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -1.5568 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 0.0184 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 1.8625 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 0.8997 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 2.4985 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 -1.3967 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -2.6638 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7030 -2.4408 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 -2.1943 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.9043 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -1.0652 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 4.0483 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 2.5779 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 2.6469 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5771 -1.9453 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 -0.4903 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9004 -1.3811 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S,10S,17S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
4.2 InChl
InChI=1S/C19H23NO5/c1-20(23)7-6-19-10-14(21)16(25-3)9-12(19)13(20)8-11-4-5-15(24-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-,20+/m1/s1
4.3 InChlKey
IQCNMIIBBLJCAC-RTFQWSFESA-N
4.4 Canonical SMILES
C[N@@+]1(CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)[O-]
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
