3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 92 0 1 0 0 0 0 0999 V2000
-7.5095 1.1288 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -1.1460 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0815 3.2893 1.3035 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5020 -1.4784 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2022 0.8469 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6775 -3.6231 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 3.4141 -0.7503 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0432 -0.8405 1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2894 -3.4792 1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3387 0.7583 -0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 0.5337 -0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 0.0754 0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3130 -0.0225 -0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 0.9673 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 -0.6835 -1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 0.8912 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 2.2246 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 2.2633 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -1.4016 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 2.7547 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 0.4585 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 1.4906 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1673 -0.0153 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 2.1959 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 2.6731 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -1.4631 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -0.9041 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8033 0.3814 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 -1.9463 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -1.0570 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1725 1.3358 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 3.0773 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 2.5929 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4513 3.0401 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8969 1.2523 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4197 -1.7302 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -2.7301 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7195 2.5730 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 -3.3221 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -1.5950 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5205 -2.9785 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 -3.4975 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0749 2.3473 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 -2.9659 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1654 -3.8281 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2978 -2.6606 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 0.5090 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1563 4.1782 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3822 -3.8844 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -0.6487 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -0.1361 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1552 -1.3674 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 0.0102 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 2.5919 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 2.5997 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7888 -1.3319 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8077 -2.1014 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 2.4146 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 3.8504 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1186 1.8067 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 0.9468 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5572 3.2665 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 3.3269 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5082 4.0713 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3281 4.0575 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5737 -3.1251 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2145 -4.0025 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 -4.4766 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6801 2.8118 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7270 2.1043 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 -4.8938 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2635 -2.3691 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4739 -3.1277 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 0.0200 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7345 0.0107 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1360 -0.1794 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9715 1.4061 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0205 4.7938 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4358 3.5192 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 4.8368 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1779 -4.2601 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 -4.6870 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7691 -3.0358 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 43 1 0 0 0 0
2 23 2 0 0 0 0
3 33 1 0 0 0 0
3 43 1 0 0 0 0
4 36 1 0 0 0 0
4 46 1 0 0 0 0
5 35 1 0 0 0 0
5 47 1 0 0 0 0
6 41 1 0 0 0 0
6 46 1 0 0 0 0
7 38 1 0 0 0 0
7 48 1 0 0 0 0
8 40 1 0 0 0 0
8 74 1 0 0 0 0
9 44 1 0 0 0 0
9 49 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 50 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 51 1 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 26 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 24 1 0 0 0 0
16 28 2 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 32 2 0 0 0 0
19 29 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 27 1 0 0 0 0
21 31 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
24 25 1 0 0 0 0
24 34 2 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 2 0 0 0 0
26 37 1 0 0 0 0
27 36 1 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
29 30 2 0 0 0 0
29 39 1 0 0 0 0
30 40 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
34 38 1 0 0 0 0
34 65 1 0 0 0 0
35 38 2 0 0 0 0
36 41 2 0 0 0 0
37 42 2 0 0 0 0
37 66 1 0 0 0 0
39 45 2 0 0 0 0
39 67 1 0 0 0 0
40 44 2 0 0 0 0
41 42 1 0 0 0 0
42 68 1 0 0 0 0
43 69 1 0 0 0 0
43 70 1 0 0 0 0
44 45 1 0 0 0 0
45 71 1 0 0 0 0
46 72 1 0 0 0 0
46 73 1 0 0 0 0
47 75 1 0 0 0 0
47 76 1 0 0 0 0
47 77 1 0 0 0 0
48 78 1 0 0 0 0
48 79 1 0 0 0 0
48 80 1 0 0 0 0
49 81 1 0 0 0 0
49 82 1 0 0 0 0
49 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6aS)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]-[(12R)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
4.2 InChl
InChI=1S/C38H34N2O9/c1-43-24-6-4-18-12-22-28-20(14-26(44-2)35(45-3)32(28)30(18)34(24)41)8-10-39(22)38(42)40-11-9-21-15-27-37(49-17-47-27)33-29(21)23(40)13-19-5-7-25-36(31(19)33)48-16-46-25/h4-7,14-15,22-23,41H,8-13,16-17H2,1-3H3/t22-,23+/m0/s1
4.3 InChlKey
PHVBFZJZMMIZFE-XZOQPEGZSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3C(=O)N5CCC6=CC7=C(C8=C6[C@H]5CC9=C8C2=C(C=C9)OCO2)OCO7)OC)OC)C=C1)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
