3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
6.1535 -0.0079 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 2.3471 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 2.5700 -1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 -1.4164 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7828 1.2443 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -1.7401 0.3533 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.9337 1.1330 -0.6200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.2708 0.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4942 0.3946 -0.6511 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1539 -1.0702 -1.8812 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8873 0.1292 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9426 -0.1248 -2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 -0.3154 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -2.2411 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 0.1504 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 -2.3893 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 -0.4320 1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7114 1.8944 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -0.9924 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.3529 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 -0.6543 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 0.0371 2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 0.6799 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2450 -1.3677 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 1.3461 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 3.7545 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4837 -0.7178 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5702 0.6205 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2767 -2.0952 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 1.8874 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 0.0570 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 -1.4451 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 1.2215 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 0.6691 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -0.6845 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1987 -0.9609 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 0.5627 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -2.8000 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 -2.9390 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0736 -1.9763 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 -3.4427 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8391 -1.5275 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -2.9300 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -2.8838 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7341 2.0717 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 1.1279 2.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -0.2280 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4971 -0.4125 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7402 -0.3914 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 -2.4135 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 2.3881 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 3.9846 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 4.3123 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 4.0388 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1557 -2.5972 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6205 -2.8494 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6072 -1.3853 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2037 2.3302 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5281 2.6846 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3177 1.1637 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 49 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15R,17S,18S)-17-[(1S)-1-hydroxyethyl]-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
4.2 InChl
InChI=1S/C23H30N2O5/c1-12(26)15-7-13-10-23(22(27)30-4)20-14(5-6-25(11-13)21(15)23)16-8-18(28-2)19(29-3)9-17(16)24-20/h8-9,12-13,15,21,24,26H,5-7,10-11H2,1-4H3/t12-,13+,15+,21-,23+/m0/s1
4.3 InChlKey
RCDVEJINCXVEQG-UNJQAPKOSA-N
4.4 Canonical SMILES
CC(C1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC)O
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
