3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-1.7504 2.4134 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -3.1776 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 -1.1611 0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 0.2213 -0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4721 -0.4985 0.1782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8181 1.6493 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -1.7926 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9865 -0.6712 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -2.7265 -0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9546 -1.9963 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2967 0.4384 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 1.8204 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 1.7165 1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 2.4008 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5720 -3.9587 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 0.0515 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 2.7104 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1295 0.9262 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 2.2732 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 0.1853 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0043 -1.1154 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2650 4.1620 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 0.5083 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -2.1184 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 -0.4835 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -1.7772 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 0.3424 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4567 -0.7757 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 -1.5327 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 -2.3459 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9412 -0.1810 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 -0.8681 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 -2.6280 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -1.7940 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 1.2711 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 2.7599 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 1.2142 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 3.4635 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 2.3633 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9916 1.9984 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 -3.6850 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -4.5191 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -4.6478 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -3.7688 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 2.9640 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.9809 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 4.6302 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1772 4.7072 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 4.2865 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 1.5139 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -3.1251 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7314 -0.2392 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0656 -2.5330 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 44 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 46 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 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
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16R,19S,21R)-12,15,15,19-tetramethyl-14-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11-hexaen-19-ol
4.2 InChl
InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25)10-9-17(16)22(2,3)26-21(13)19/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3/t16-,17-,23+/m1/s1
4.3 InChlKey
XGSIRVCZJNNOBQ-QZMQVMSPSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C4C3CC(CC4)(C)O)(C)C)NC5=CC=CC=C52
4.5 lsomeric SMILES
CC1=CC2=C(C3=C1OC([C@H]4[C@H]3C[C@@](CC4)(C)O)(C)C)NC5=CC=CC=C52
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
