3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-1.2144 0.7887 -2.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7793 -2.6423 1.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0954 -1.8275 -0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 0.1771 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 1.8279 -0.1772 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6346 -0.0748 -1.5511 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2262 0.4294 -0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5569 0.9155 -2.1578 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8263 1.9750 -1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9654 -0.4569 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -1.4971 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3134 0.4105 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 2.4931 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 -1.9752 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0656 -2.3817 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 1.4141 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 2.4902 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 2.6672 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -0.6692 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 1.3111 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -0.7587 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1499 0.2363 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 -2.6676 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2795 -2.9665 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 0.7813 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3748 0.6382 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 2.9686 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 1.8017 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0394 -0.2176 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 -0.2193 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 -1.8475 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 2.0720 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 3.5420 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 -2.3136 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -3.4231 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8688 1.5870 2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 3.3259 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 3.0285 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 3.4561 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -1.4767 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 2.0905 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 -3.0920 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0282 -3.3094 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -1.6735 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -3.7316 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 -3.3719 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 -2.7060 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3315 0.6457 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 1.8536 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0615 0.3027 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,13R,15S,18R)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene
4.2 InChl
InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18+,19+,20+/m0/s1
4.3 InChlKey
JCKPCZAYDZJZIL-NDSDBLNTSA-N
4.4 Canonical SMILES
COC1CC23C4=CC(=C(C=C4CCCN2CC5C3(O5)C=C1)OC)OC
4.5 lsomeric SMILES
CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2C[C@@H]5[C@]3(O5)C=C1)OC)OC
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
