3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-0.2524 -2.9307 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 2.3685 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 -1.9355 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 2.7522 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8926 0.7266 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 0.8250 -0.3578 N 0 0 1 0 0 0 0 0 0 0 0 0
1.8970 -2.2844 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 0.1158 0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6700 -0.1528 -1.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3818 -0.4958 -0.4162 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2960 -1.4982 -0.9457 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6725 -1.3533 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1877 -0.2372 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -0.9268 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9069 1.1059 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 -0.1651 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 -2.7513 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 -1.9864 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 0.0232 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 -1.0645 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 -0.2292 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 1.3118 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -0.8854 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6320 1.5010 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8044 0.9514 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 0.4110 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 3.1343 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 -1.6498 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 3.5004 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8017 1.8193 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 0.8392 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 0.2456 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -1.6357 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1330 -2.2628 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 -1.0112 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 0.7122 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -0.4714 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -1.7835 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 1.6483 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7831 1.7676 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0696 -3.6293 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 -2.8377 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 -1.1904 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 1.8917 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 1.0484 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 0.6396 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 3.4933 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 2.5371 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 4.0047 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6184 -1.2334 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 -1.0110 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6058 -2.6020 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 4.4777 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 2.9919 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 3.6517 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6195 1.5872 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3054 2.7319 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2186 1.9705 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 18 2 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,12S,13S,16Z,17R,19S)-3,4,6-trimethoxy-16-(2-methoxyethylidene)-10-oxa-8,14-diazahexacyclo[11.6.1.01,9.02,7.012,17.014,19]icosa-2(7),3,5,8-tetraene
4.2 InChl
InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14-,15-,18-,23-/m0/s1
4.3 InChlKey
RIMDDIPKIZTBHU-MTPHOHJNSA-N
4.4 Canonical SMILES
COCC=C1CN2C3CC1C4C2CC35C6=C(C(=CC(=C6OC)OC)OC)N=C5OC4
4.5 lsomeric SMILES
COC/C=C/1\CN2[C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@@]35C6=C(C(=CC(=C6OC)OC)OC)N=C5OC4
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
