3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
4.1231 -0.4747 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.6665 -1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 1.4899 1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4718 -1.6915 2.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 2.2091 -1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 -0.4284 -1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9125 1.6077 1.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1762 -0.6059 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1347 -1.7116 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5359 0.7862 0.4183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6073 -2.5132 0.9944 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3136 1.7099 -0.8150 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3008 -3.3332 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 2.9372 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9427 -2.5914 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 2.6475 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 -0.4545 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 0.9950 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -1.2290 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 1.4107 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -3.2353 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8950 3.5825 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -1.1117 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 1.9377 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -2.5051 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 3.2384 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7635 -0.9375 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -1.2510 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 0.6319 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 -3.2520 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9160 1.1204 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -3.8579 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -4.0955 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 3.5973 -1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 3.5180 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -0.4138 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 -3.0047 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 0.9562 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3369 -0.6994 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 0.6753 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -2.2587 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 2.7220 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 -4.3074 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 4.5780 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8539 -3.0379 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 3.9865 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -1.0613 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3122 2.3941 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 36 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 42 1 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 24 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,11S,12R)-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,10,11,12,17-heptol
4.2 InChl
InChI=1S/C19H22O7/c20-13-3-1-9-5-11(13)12-6-10(2-4-14(12)21)8-16(23)18(25)19(26)17(24)15(22)7-9/h1-6,15-26H,7-8H2/t15-,16+,17-,18-,19?/m0/s1
4.3 InChlKey
ITCMVFGYPKRCJI-YMNIQUSHSA-N
4.4 Canonical SMILES
C1C(C(C(C(C(CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H](C([C@H]([C@H](CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)O)O)O
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
