3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 1 0 0 0 0 0999 V2000
2.4874 -0.4374 -2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8584 -1.6447 1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 -2.6801 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7968 -0.8579 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -0.0206 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -1.3096 0.7649 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 1.0982 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 1.0250 0.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1188 -0.2821 0.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0899 1.9207 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6089 -0.3738 -0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6163 0.2945 0.3815 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0197 0.8086 0.5623 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7509 1.5002 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -0.2583 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 0.5632 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 -1.0105 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 2.9990 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 2.6006 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4065 0.0007 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 -0.1283 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 -1.5770 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -1.3303 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 0.0038 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 0.1890 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.4288 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4351 -0.9292 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9218 -2.2232 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1947 1.5056 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4409 0.4281 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5252 1.6120 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1443 0.5003 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4864 0.4424 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 0.7451 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -0.2317 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 0.5226 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 2.3306 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0532 1.8631 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -2.1119 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6503 0.1911 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 1.6386 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 3.5603 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 3.7113 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.5651 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 3.1751 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 1.8948 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 3.3018 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4067 0.9657 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3389 -0.8031 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5060 0.3114 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 -1.1874 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 2.0372 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -3.4445 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 -3.0802 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 2.3909 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9719 2.5971 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 -0.3504 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7225 1.4238 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4184 0.4463 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1679 -0.4118 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0067 0.3505 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0842 1.3606 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 39 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 15 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 13 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 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
16 21 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,15S,17S,19S)-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.02,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10-tetraene-3,24,26-trione
4.2 InChl
InChI=1S/C26H29N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-18(13)27-20-17(19(14)30)26-16(24(20,3)4)12-25(21(31)28-26)9-5-11-29(25)22(26)32/h6-8,10,16-17,20,27H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,17-,20-,25-,26+/m0/s1
4.3 InChlKey
YCNXLOJTSOLHQO-JUSKNHCRSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2N[C@H]4[C@H](C3=O)[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)C
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
