3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
3.0495 -0.9823 0.6891 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -1.5047 -0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2881 -1.7945 -1.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 -1.9981 1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -0.5020 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5188 1.6768 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0329 1.4950 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4746 3.0612 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 3.8452 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 2.7351 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 0.3053 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 1.7246 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0619 0.4133 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9791 2.8354 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -0.9888 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 1.6659 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 0.9056 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9833 -0.3046 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5261 -1.6666 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 -1.1811 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -2.0035 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -1.9118 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -2.9167 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7166 -2.9086 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 0.9300 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 3.6076 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 2.9165 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 4.3552 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1077 4.5669 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 2.5285 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 3.7975 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 1.7567 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 1.1262 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 -0.2476 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 -0.2559 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -1.6481 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -2.4493 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 -0.5092 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7219 -3.5866 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -3.6112 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -2.0782 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -2.4985 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 13 1 0 0 0 0
2 41 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 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
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 3 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxytetracyclo[9.6.1.12,6.014,18]nonadeca-1(17),2,4,6(19),9,14(18),15-heptaene-17-sulfonic acid
4.2 InChl
InChI=1S/C19H18O4S/c20-16-9-5-12-3-1-2-4-13-6-7-14-8-10-17(24(21,22)23)19(18(13)14)15(16)11-12/h2,4-5,8-11,13,20H,1,3,6-7H2,(H,21,22,23)
4.3 InChlKey
CBBIDYRXXXFJTL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2)O)C3=C(C=CC4=C3C(CC4)C=C1)S(=O)(=O)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
