3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.3007 -1.3962 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 0.7616 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -3.1507 2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9451 -1.4835 -0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 0.8904 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -3.7209 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.7422 -0.8265 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4571 -1.1396 -0.2455 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3928 0.0467 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 0.4069 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 1.3368 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 1.4808 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -1.8139 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 0.4916 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -0.1465 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -0.8736 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 1.6801 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 2.6325 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 2.4144 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 2.7348 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 0.9370 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -0.5643 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1329 2.2159 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -2.9941 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 1.7975 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 -0.4371 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6852 0.7469 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0887 -1.6087 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6908 0.5175 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 -2.4243 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 1.4040 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 -1.8804 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -1.0999 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 -2.1705 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 -0.7012 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -0.1639 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -1.8855 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 3.4774 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 3.4343 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 3.6523 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 -1.5145 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 3.0706 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 2.7163 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 -2.6256 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -0.9138 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -1.5343 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -3.9131 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3180 -0.3918 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 0.3811 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 1.3714 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 -2.9023 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 -1.9354 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 -3.1937 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3952 2.4116 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6278 0.7430 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 1.4554 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 47 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
13 24 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 25 2 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(6S)-2,3,7,8-tetramethoxy-5-methyl-6H-benzo[c]phenanthridin-6-yl]acetic acid
4.2 InChl
InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/t17-/m0/s1
4.3 InChlKey
ITTVQFYNAAJGHT-KRWDZBQOSA-N
4.4 Canonical SMILES
CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=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
