3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
4.0322 -0.4152 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -1.3756 -1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3175 2.0637 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -2.5364 1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -2.8438 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.4361 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 1.9345 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 1.4429 -0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 3.9497 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 -0.2139 0.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5210 -1.5263 -0.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0895 0.9892 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -1.9121 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1718 -0.7124 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 0.5836 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -0.6227 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4566 0.1073 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 0.7188 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 -1.6480 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 1.2423 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -1.1653 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 0.2104 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 2.7923 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3272 0.6232 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -2.1089 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -0.3266 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -1.6870 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 -2.3461 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3058 1.3337 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -2.6360 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1233 -0.7216 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5542 0.2997 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 0.9853 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 0.4327 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 -2.2254 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 2.8934 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 -3.3363 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 -3.1754 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3894 -0.0136 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 -2.4214 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 2.5142 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 34 1 0 0 0 0
2 11 1 0 0 0 0
2 35 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 23 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,3R,4R)-1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile
4.2 InChl
InChI=1S/C18H14N2O7/c1-18(27)16(25)12-10(15(24)17(18)26)9-11(20(12)5-19)14(23)8-6(13(9)22)3-2-4-7(8)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18+/m0/s1
4.3 InChlKey
LYQUPMZLMDZPGD-BSDSXHPESA-N
4.4 Canonical SMILES
C[C@@]1([C@@H]([C@H](C2=C([C@H]1O)N(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)C#N)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
