3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
1.5045 2.5033 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7021 -1.1997 0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 1.2247 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.4569 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3209 0.9196 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 -0.9787 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 0.0940 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 -1.0314 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 1.7529 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8145 -0.2111 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -2.2687 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 -0.0568 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 1.1604 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 -2.4353 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 -1.3442 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 -0.8141 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 3.1419 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -2.1015 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3566 2.8213 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -3.1296 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 0.7906 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 1.7916 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 -3.4277 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -1.4949 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 -0.1047 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -1.6962 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.5900 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1755 4.1426 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.2443 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -1.7188 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9-methoxycarbazol-3-yl)methanol
4.2 InChl
InChI=1S/C14H13NO2/c1-17-15-13-5-3-2-4-11(13)12-8-10(9-16)6-7-14(12)15/h2-8,16H,9H2,1H3
4.3 InChlKey
OGVBLMOKWOEKIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CON1C2=C(C=C(C=C2)CO)C3=CC=CC=C31
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
